diff --git a/README.md b/README.md index 6b88e07..edfffb2 100644 --- a/README.md +++ b/README.md @@ -4,7 +4,7 @@ **Important note: This is an early release of this dataset. The detailed process of digitization and curation of this dataset can be found in the *IUPAC pKa Data Digitization Report* attached in this repository. Our validation process is ongoing and will continue. Please be advised that a few errors and inconsistencies may still exist.** -### Dataset version: v2.0 +### Dataset version: v2.1 ## Description @@ -13,7 +13,7 @@ This repository includes "high-confidence" pKa data digitized from three referen - **Perrin**: International Union of Pure and Applied Chemistry, DD Perrin. *Dissociation Constants of Organic Bases in Aqueous Solution*; Butterworths, 1965 - **Perrin Supplement**: International Union of Pure and Applied Chemistry, DD Perrin. *Dissociation Constants of Organic Bases in Aqueous Solution, Supplement*; Butterworths, 1972 -With permission from the copyright holder, the International Union of Pure and Applied Chemistry (IUPAC), the reference books were scanned, converted to digital data, checked for accuracy, and curated for accessibility, interoperability, and reusability between the dates of Friday, Sept. 10, 2021 and Thursday, Sept. 15, 2022 by Jonathan Zheng (jonzheng@mit.edu). Further processing and curation was performed between Jan. 8, 2024 to Feb. 22, 2024 by Jonathan Zheng and Olivier Lafontant-Joseph (olivj23@mit.edu). +With permission from the copyright holder, the International Union of Pure and Applied Chemistry (IUPAC), the reference books were scanned, converted to digital data, checked for accuracy, and curated for accessibility, interoperability, and reusability between the dates of Friday, Sept. 10, 2021 and Thursday, Sept. 15, 2022 by Jonathan Zheng (jonzheng@mit.edu). Further processing and curation was performed between Jan. 8, 2024 to Feb. 22, 2024 by Jonathan Zheng and Olivier Lafontant-Joseph (olivj23@mit.edu). Further updates were committed on: July 10th, 2024. ## Contributors: Jonathan Zheng @@ -41,7 +41,7 @@ Copyright © 2024 International Union of Pure and Applied Chemistry. This material is available for reuse under a [CC BY-NC 4.0](https://creativecommons.org/licenses/by-nc/4.0/) license with the following attribution: Reproduced by permission of International Union of Pure and Applied Chemistry. ## Recommended Citation -Zheng, Jonathan W. and Lafontant-Joseph, Olivier. (2024) IUPAC Digitized pKa Dataset, v2.0. Copyright © 2024 International Union of Pure and Applied Chemistry (IUPAC), The dataset is reproduced by permission of IUPAC and is licensed under a [CC BY-NC 4.0](https://creativecommons.org/licenses/by-nc/4.0/). Access at https://doi.org/10.5281/zenodo.7236453. +Zheng, Jonathan W. and Lafontant-Joseph, Olivier. (2024) IUPAC Digitized pKa Dataset, v2.1. Copyright © 2024 International Union of Pure and Applied Chemistry (IUPAC), The dataset is reproduced by permission of IUPAC and is licensed under a [CC BY-NC 4.0](https://creativecommons.org/licenses/by-nc/4.0/). Access at https://doi.org/10.5281/zenodo.7236453. This GitHub repository serves as a working copy for the dataset. Please refer to the Zenodo DOI badge linked at the top of this README. @@ -49,7 +49,7 @@ This GitHub repository serves as a working copy for the dataset. Please refer to ## Data & File Overview **File List** - * `iupac_high-confidence_v2_0.csv` : pKa dataset. + * `iupac_high-confidence_v2_1.csv` : pKa dataset. * `IUPAC_pK_DataDigitizationReport.pdf` : Report describing methods of creating this dataset. * `reference_code_translation.csv`: Spreadsheet containing reference codes. * `method_translation.csv`: Spreadsheet containing method codes. diff --git a/iupac_high-confidence_v2_0.csv b/iupac_high-confidence_v2_1.csv similarity index 99% rename from iupac_high-confidence_v2_0.csv rename to iupac_high-confidence_v2_1.csv index 8cd9c81..534a97e 100644 --- a/iupac_high-confidence_v2_0.csv +++ b/iupac_high-confidence_v2_1.csv @@ -4087,11 +4087,11 @@ perrin1872,N=C(N)Nc1nnn[nH]1,"InChI=1S/C2H5N7/c3-1(4)5-2-6-8-9-7-2/h(H5,3,4,5,6, perrin1873,c1ccc2[nH]ccc2c1,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",pKaH1,-2.4,25,In aq. H2SO4 solutions,O6,Uncertain,B61,,,Indole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 perrin1874,Nc1cc2ccccc2[nH]1,"InChI=1S/C8H8N2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,9H2",pKaH1,8.15,not_stated,"As hydrochloride, substance is probably 2-iminoindolenine",E3b,Uncertain,K8,,,"indole, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, perrin1875,NCCc1c[nH]c2ccccc12,"InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2",pKaH2,10.2,not_stated,"C=0.02, as hydrochloride",E3b,Uncertain,V4,,,"indole, 3-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1876,NCCc1c[nH]c2ccc(O)cc12,"InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2",pKaH1,4.9,,"C=0.01, as sulphate",E3bg,Uncertain,R4,,,"indole, 3-(2-aminoethyl)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1876,NCCc1c[nH]c2ccc(O)cc12,"InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2",pKa1,9.8,,"C=0.01, as sulphate",E3bg,Uncertain,R4,,,"indole, 3-(2-aminoethyl)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1876,NCCc1c[nH]c2ccc(O)cc12,"InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2",pKaH1,4.9,26,"C=0.02, as hydrochloride",E3b,Uncertain,V4,,,"indole, 3-(2-aminoethyl)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1876,NCCc1c[nH]c2ccc(O)cc12,"InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2",pKa1,10,26,"C=0.02, as hydrochloride",E3b,Uncertain,V4,,,"indole, 3-(2-aminoethyl)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1876,NCCc1c[nH]c2ccc(O)cc12,"InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2",pKa2,11.1,26,"C=0.02, as hydrochloride",E3b,Uncertain,V4,,,"indole, 3-(2-aminoethyl)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,26 (assumed), +perrin1876,NCCc1c[nH]c2ccc(O)cc12,"InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2",pKaH2,4.9,,"C=0.01, as sulphate",E3bg,Uncertain,R4,,,"indole, 3-(2-aminoethyl)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1876,NCCc1c[nH]c2ccc(O)cc12,"InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2",pKaH1,9.8,,"C=0.01, as sulphate",E3bg,Uncertain,R4,,,"indole, 3-(2-aminoethyl)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1876,NCCc1c[nH]c2ccc(O)cc12,"InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2",pKaH2,4.9,26,"C=0.02, as hydrochloride",E3b,Uncertain,V4,,,"indole, 3-(2-aminoethyl)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1876,NCCc1c[nH]c2ccc(O)cc12,"InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2",pKaH1,10,26,"C=0.02, as hydrochloride",E3b,Uncertain,V4,,,"indole, 3-(2-aminoethyl)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1876,NCCc1c[nH]c2ccc(O)cc12,"InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2",pKa1,11.1,26,"C=0.02, as hydrochloride",E3b,Uncertain,V4,,,"indole, 3-(2-aminoethyl)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,26 (assumed), perrin1877,Cn1c(N)cc2ccccc21,"InChI=1S/C9H10N2/c1-11-8-5-3-2-4-7(8)6-9(11)10/h2-6H,10H2,1H3",pKaH1,9.6,not_stated,As hydrochloride,E3b,Uncertain,K8,,,"indole, 2-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, perrin1878,COc1ccc2[nH]cc(CC(C)N)c2c1,"InChI=1S/C12H16N2O/c1-8(13)5-9-7-14-12-4-3-10(15-2)6-11(9)12/h3-4,6-8,14H,5,13H2,1-2H3",pKaH2,10.3,not_stated,"C=0.02, as hydrochloride",E3b,Uncertain,V4,,,"indole, 3-(2-aminopropyl)-5-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, perrin1879,CN1C(=N)C(C)(C)c2ccccc21,"InChI=1S/C11H14N2/c1-11(2)8-6-4-5-7-9(8)13(3)10(11)12/h4-7,12H,1-3H3",pKaH1,9.25,not_stated,As hydrochloride,E3b,Uncertain,K8,,,"indole, 2,3-dihydro-2-imino-1,3,3-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, @@ -5826,14 +5826,14 @@ perrin2859,C=C1CCN2CC[C@@H](O)C12,"InChI=1S/C8H13NO/c1-6-2-4-9-5-3-7(10)8(6)9/h7 perrin2860,CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3,"InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1",pKaH1,7.2,15,C=0.0005 to 0.002,O2,Uncertain,K47,,,Apomorphine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, perrin2860,CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3,"InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1",pKa1,8.92,15,C=0.0005 to 0.002,O2,Uncertain,K47,,,Apomorphine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, perrin2861,C=C(C(=O)OC1C[C@@H]2[C@H]3O[C@H]3[C@H](C1)N2C)c1ccccc1,"InChI=1S/C17H19NO3/c1-10(11-6-4-3-5-7-11)17(19)20-12-8-13-15-16(21-15)14(9-12)18(13)2/h3-7,12-16H,1,8-9H2,2H3/t12?,13-,14+,15-,16+",pKaH1,7.72,not_stated,As nitrate,E3dg,Uncertain,G6,,,Aposcopolamine,['manual_inconsistent'],1,,perrin,,AH,, -perrin2862,CN1CCC=C(C(=O)O)C1,"InChI=1S/C7H11NO2/c1-8-4-2-3-6(5-8)7(9)10/h3H,2,4-5H2,1H3,(H,9,10)",pKaH1,9.07,25,"C=0.02, as hydrochloride, ""mixed"" constant",E3bg,Approximate,C27,,,Arecaidine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2862,CN1CCC=C(C(=O)O)C1,"InChI=1S/C7H11NO2/c1-8-4-2-3-6(5-8)7(9)10/h3H,2,4-5H2,1H3,(H,9,10)",pKa1,9.07,25,"C=0.02, as hydrochloride, ""mixed"" constant",E3bg,Approximate,C27,,,Arecaidine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, perrin2863,COC(=O)C1=CCCN(C)C1,"InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3",pKaH1,7.64,25,"C=0.02, as hydrochloride",E3bg,Approximate,C27,,,Arecaidine methyl ester,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, perrin2864,COC(=O)C1=CCCN(C)C1,"InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3",pKaH1,7.41,17.5,As hydrobromide,E3bh,Uncertain,M60,,,Arecoline,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, perrin2865,CC[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(C)=O)[C@@H]4CC1)[C@H]32,"InChI=1S/C22H30N2O2/c1-4-21-10-6-13-23-14-12-22(20(21)23)16-7-5-8-17(26-3)19(16)24(15(2)25)18(22)9-11-21/h5,7-8,18,20H,4,6,9-14H2,1-3H3/t18-,20-,21-,22-/m1/s1",pKaH1,7.63,25,C=10-4 to 10-5,E3bg,Approximate,E35,,,Aspidospermine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, perrin2865,CC[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(C)=O)[C@@H]4CC1)[C@H]32,"InChI=1S/C22H30N2O2/c1-4-21-10-6-13-23-14-12-22(20(21)23)16-7-5-8-17(26-3)19(16)24(15(2)25)18(22)9-11-21/h5,7-8,18,20H,4,6,9-14H2,1-3H3/t18-,20-,21-,22-/m1/s1",pKaH1,7.51,25,C=10-4 to 10-5,Precipitation titration,Uncertain,E35,,,Aspidospermine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, perrin2866,CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2,"InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16?",pKaH1,9.85,18,C=0.005 to 0.01,O2,Uncertain,K47,,,Atropine,['manual_inconsistent'],1,,perrin,,AH,, perrin2866,CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2,"InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16?",pKaH1,10.2,16.5,C=0.05,E3bh,Uncertain,M60,,,Atropine,['manual_inconsistent'],1,,perrin,,AH,, -perrin2867,CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C2,"InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1",pKaH1,11.8,25,,,,K47,,,Benzoylecgonine,['manual_inconsistent'],1,,perrin,,AH,, +perrin2867,CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C2,"InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1",pKa1,11.8,25,,,,K47,,,Benzoylecgonine,['manual_inconsistent'],1,,perrin,,AH,, perrin2870,COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2,"InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1",pKaH1,11.73,18,"κ=1.1, C~0.001",C2,Uncertain,K47,,,Berberine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, perrin2871,COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43,"InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1",pKaH1,8.16,15,C=0.005 to 0.05,O2,Uncertain,K47,,,Brucine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, perrin2871,COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43,"InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1",pKaH2,2.5,15,C=0.005 to 0.05,O2,Uncertain,K47,,,Brucine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, @@ -6671,7 +6671,7 @@ For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 a - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, perrin3108,CCSC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-2-9-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKaH1,1.94,not_stated,C=0.1,E3bg,Uncertain,R5,,,"cysteine, S-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, perrin3108,CCSC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-2-9-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,8.69,not_stated,C=0.1,E3bg,Uncertain,R5,,,"cysteine, S-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3109,CSC[C@H](N)C(=O)O,"InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",pKaH1,8.75,25,"C=0.01, I=0.15(NaCl), ""mixed"" constant",E3bg,Approximate,G43,,,"cysteine, S-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, +perrin3109,CSC[C@H](N)C(=O)O,"InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",pKa1,8.75,25,"C=0.01, I=0.15(NaCl), ""mixed"" constant",E3bg,Approximate,G43,,,"cysteine, S-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, perrin3110,CCOC(=O)[C@@H](N)CS,"InChI=1S/C5H11NO2S/c1-2-8-5(7)4(6)3-9/h4,9H,2-3,6H2,1H3/t4-/m0/s1",pKaH1,6.69,23,,,,D8,,,Cysteine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, perrin3110,CCOC(=O)[C@@H](N)CS,"InChI=1S/C5H11NO2S/c1-2-8-5(7)4(6)3-9/h4,9H,2-3,6H2,1H3/t4-/m0/s1",pKa1,9.17,23,,,,D8,,,Cysteine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, perrin3111,COC(=O)[C@@H](N)CS,"InChI=1S/C4H9NO2S/c1-7-4(6)3(5)2-8/h3,8H,2,5H2,1H3/t3-/m0/s1",pKaH1,6.56,25,"I=0.15, ""mixed"" constants",E3bg,Approximate,L41,," Tautomeric ratios in cysteine ethyl ester, see ref. B52",Cysteine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, @@ -7031,7 +7031,7 @@ perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3- perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKaH1,1.8,25,I=0.02 to 1.9,"E3c, R2a",Approximate,K24,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,AH,, perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKa1,6.04,25,I=0.02 to 1.9,"E3c, R2a",Approximate,K24,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,A,, perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKa2,9.33,25,I=0.02 to 1.9,"E3c, R2a",Approximate,K24,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,A,, -perrin3192,CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,"InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1",pKaH1,7.08,25,"I=0.16, ""mixed"" constant",E3bg,Approximate,M20,,,"L-Histidine, N-acetyl-",['manual_inconsistent'],1,,perrin,,AH,, +perrin3192,CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,"InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1",pKa1,7.08,25,"I=0.16, ""mixed"" constant",E3bg,Approximate,M20,,,"L-Histidine, N-acetyl-",['manual_inconsistent'],1,,perrin,,AH,, perrin3194,Cn1cnc(C[C@H](NC(=O)CCN)C(=O)O)c1,"InChI=1S/C10H16N4O3/c1-14-5-7(12-6-14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1",pKaH2,2.64,25,"I=0.16, insufficient details",,,D30,,,"histidine, β-alanyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, perrin3194,Cn1cnc(C[C@H](NC(=O)CCN)C(=O)O)c1,"InChI=1S/C10H16N4O3/c1-14-5-7(12-6-14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1",pKaH1,7.04,25,"I=0.16, insufficient details",,,D30,,,"histidine, β-alanyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, perrin3194,Cn1cnc(C[C@H](NC(=O)CCN)C(=O)O)c1,"InChI=1S/C10H16N4O3/c1-14-5-7(12-6-14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1",pKa1,9.49,25,"I=0.16, insufficient details",,,D30,,,"histidine, β-alanyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, @@ -7090,7 +7090,7 @@ perrin3214,CC[C@H](C)[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H, perrin3214,CC[C@H](C)[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",pKa1,9.157,50,"(m) I=0.02 to 0.07 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,Isoleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, perrin3214,CC[C@H](C)[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",pKaH1,2.3,25,C=0.04,E3bh,Approximate,K34,, For calculation of thermodynamic quantities from these results see ref. C45,Isoleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, perrin3214,CC[C@H](C)[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",pKa1,9.74,25,C=0.04,E3bh,Approximate,K34,, For calculation of thermodynamic quantities from these results see ref. C45,Isoleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3215,CC[C@H](C)[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C8H16N2O3/c1-3-5(2)7(8(12)13)10-6(11)4-9/h5,7H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t5-,7-/m0/s1",pKaH1,8,25,C=0.02,E3bg,Approximate,P19,,,"isoleucine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3215,CC[C@H](C)[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C8H16N2O3/c1-3-5(2)7(8(12)13)10-6(11)4-9/h5,7H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t5-,7-/m0/s1",pKa1,8,25,C=0.02,E3bg,Approximate,P19,,,"isoleucine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, perrin3216,NCC(O)C(=O)O,"InChI=1S/C3H7NO3/c4-1-2(5)3(6)7/h2,5H,1,4H2,(H,6,7)",pKaH1,2.72,25,C=0.04,E3bh,Approximate,E25,,,Isoserine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, perrin3216,NCC(O)C(=O)O,"InChI=1S/C3H7NO3/c4-1-2(5)3(6)7/h2,5H,1,4H2,(H,6,7)",pKa1,9.33,25,C=0.04,E3bh,Approximate,E25,,,Isoserine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, perrin3218,CC(C)C[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",pKaH1,2.383,1,"I=0.02 to 0.05 (K1), 0.02 to 0.07 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,L-Leucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, @@ -7242,7 +7242,7 @@ perrin3250,COc1ccc(C[C@H](N)C(=O)O)c(F)c1,"InChI=1S/C10H12FNO3/c1-15-7-3-2-6(8(1 perrin3251,NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,"InChI=1S/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m0/s1",pKaH1,3.12,25,"I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,B63,,,"phenylalanine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, perrin3251,NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,"InChI=1S/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m0/s1",pKa1,8.17,25,"I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,B63,,,"phenylalanine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, perrin3251,NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,"InChI=1S/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m0/s1",pKa1,8.32,25,C=0.02,E3bg,Approximate,P19,,,"phenylalanine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3252,C[C@](N)(Cc1ccccc1)C(=O)O,"InChI=1S/C10H13NO2/c1-10(11,9(12)13)7-8-5-3-2-4-6-8/h2-6H,7,11H2,1H3,(H,12,13)/t10-/m0/s1",pKaH1,9.57,,No details,,Uncertain,S71,,,"phenylalanine, α-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3252,C[C@](N)(Cc1ccccc1)C(=O)O,"InChI=1S/C10H13NO2/c1-10(11,9(12)13)7-8-5-3-2-4-6-8/h2-6H,7,11H2,1H3,(H,12,13)/t10-/m0/s1",pKa1,9.57,,No details,,Uncertain,S71,,,"phenylalanine, α-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, perrin3253,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,"InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1",pKa1,9.12,,No details,,Uncertain,S71,,,"phenylalanine, α-methyl-3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, perrin3253,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,"InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1",pKa2,10.61,,No details,,Uncertain,S71,,,"phenylalanine, α-methyl-3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, perrin3254,N[C@@H](Cc1ccc(S(N)(=O)=O)cc1)C(=O)O,"InChI=1S/C9H12N2O4S/c10-8(9(12)13)5-6-1-3-7(4-2-6)16(11,14)15/h1-4,8H,5,10H2,(H,12,13)(H2,11,14,15)/t8-/m0/s1",pKaH1,1.99,,"C=0.01-0.02, I=0.1(NaCl), “mixed” constants",E3bg,Uncertain,N22,,,"phenylalanine, p-sulphamyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, @@ -7399,7 +7399,7 @@ perrin3301,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C11H12N2O2/c12-9(11(14)15) perrin3301,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",pKa1,9.57,20,C=0.005,E3bg,Approximate,A12,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, perrin3301,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",pKaH1,2.266,,No details,,,S47,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, perrin3301,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",pKa1,9.372,,No details,,,S47,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3302,NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C13H15N3O3/c14-6-12(17)16-11(13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6,14H2,(H,16,17)(H,18,19)/t11-/m0/s1",pKaH1,8.06,25,C=0.004,E3bg,Approximate,P19,,,"tryptophan, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3302,NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C13H15N3O3/c14-6-12(17)16-11(13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6,14H2,(H,16,17)(H,18,19)/t11-/m0/s1",pKa1,8.06,25,C=0.004,E3bg,Approximate,P19,,,"tryptophan, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, perrin3303,NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12,"InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1",pKaH1,7.55,,"I=0.2, ""mixed"" constant",E3bg,Uncertain,C19,,,Tryptophanamide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, perrin3303,NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12,"InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1",pKaH1,7.5,,No details,,Uncertain,H60,,,Tryptophanamide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, perrin3304,N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",pKaH1,2.18,20,C=0.005,E3bg,Uncertain,A14,," Values of pKs of individual species are also obtained spectroscopically. @@ -8819,9 +8819,9 @@ perrin_supp4248,CNC(C)CC1CCCCC1,"InChI=1S/C10H21N/c1-9(11-2)8-10-6-4-3-5-7-10/h9 perrin_supp4249,CC1CCCCC1NCCNCCNC1CCCCC1C,"InChI=1S/C18H37N3/c1-15-7-3-5-9-17(15)20-13-11-19-12-14-21-18-10-6-4-8-16(18)2/h15-21H,3-14H2,1-2H3",pKaH1,10.1,20,"C=0.001-0.008M, extrapolated to I=0",E3bg,Uncertain,G3,,,"cyclohexane, 2-methyl-1-(2-methylcyclohexylaminoethylaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, perrin_supp4249,CC1CCCCC1NCCNCCNC1CCCCC1C,"InChI=1S/C18H37N3/c1-15-7-3-5-9-17(15)20-13-11-19-12-14-21-18-10-6-4-8-16(18)2/h15-21H,3-14H2,1-2H3",pKaH2,9.1,20,"C=0.001-0.008M, extrapolated to I=0",E3bg,Approximate,G3,,,"cyclohexane, 2-methyl-1-(2-methylcyclohexylaminoethylaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,20 (assumed), perrin_supp4249,CC1CCCCC1NCCNCCNC1CCCCC1C,"InChI=1S/C18H37N3/c1-15-7-3-5-9-17(15)20-13-11-19-12-14-21-18-10-6-4-8-16(18)2/h15-21H,3-14H2,1-2H3",pKaH3,3.5,20,"C=0.001-0.008M, extrapolated to I=0",E3bg,Approximate,G3,,,"cyclohexane, 2-methyl-1-(2-methylcyclohexylaminoethylaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,20 (assumed), -perrin_supp4250,N[C@]1C[C@](N)C[C@](N)C1,"InChI=1S/C6H12N3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H2",pKaH1,10.4,20,"I=0.1 (KCl), C=0.001M",not_stated,Uncertain,B66,,,"cyclohexane, cis-cis-1,3,5-triamino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4250,N[C@]1C[C@](N)C[C@](N)C1,"InChI=1S/C6H12N3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H2",pKaH2,8.7,20,"I=0.1 (KCl), C=0.001M",not_stated,Uncertain,B66,,,"cyclohexane, cis-cis-1,3,5-triamino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4250,N[C@]1C[C@](N)C[C@](N)C1,"InChI=1S/C6H12N3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H2",pKaH3,6.9,20,"I=0.1 (KCl), C=0.001M",not_stated,Uncertain,B66,,,"cyclohexane, cis-cis-1,3,5-triamino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4250,N[C@H]1C[C@H](N)C[C@H](N)C1 ,"InChI=1S/C6H15N3/c7-4-1-5(8)3-6(9)2-4/h4-6H,1-3,7-9H2/t4-,5-,6-",pKaH1,10.4,20,"I=0.1 (KCl), C=0.001M",not_stated,Uncertain,B66,,,"cyclohexane, cis-cis-1,3,5-triamino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4250,N[C@H]1C[C@H](N)C[C@H](N)C1 ,"InChI=1S/C6H15N3/c7-4-1-5(8)3-6(9)2-4/h4-6H,1-3,7-9H2/t4-,5-,6-",pKaH2,8.7,20,"I=0.1 (KCl), C=0.001M",not_stated,Uncertain,B66,,,"cyclohexane, cis-cis-1,3,5-triamino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4250,N[C@H]1C[C@H](N)C[C@H](N)C1 ,"InChI=1S/C6H15N3/c7-4-1-5(8)3-6(9)2-4/h4-6H,1-3,7-9H2/t4-,5-,6-",pKaH3,6.9,20,"I=0.1 (KCl), C=0.001M",not_stated,Uncertain,B66,,,"cyclohexane, cis-cis-1,3,5-triamino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, perrin_supp4251,NC12CC(C1)C2,"InChI=1S/C5H9N/c6-5-1-4(2-5)3-5/h4H,1-3,6H2",pKb,5.42,25,C=0.01M,E3dg,Uncertain,W17,,,"bicyclo[1.1.1]pentane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, perrin_supp4252,NC12CCC(CC1)C2,"InChI=1S/C7H13N/c8-7-3-1-6(5-7)2-4-7/h6H,1-5,8H2",pKb,4.7,25,C=0.01M,E3dg,Uncertain,W16,,,"bicyclo[2.2.1]hexane, 1-amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,B,, perrin_supp4253,NC12CCC(CC1)C2,"InChI=1S/C7H13N/c8-7-3-1-6(5-7)2-4-7/h6H,1-5,8H2",pKb,3.8,25,C=0.01M,E3dg,Uncertain,W16,,,"bicyclo[2.2.1]heptane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, @@ -10407,7 +10407,7 @@ perrin_supp5078,CC(C)(C)c1ccccn1,"InChI=1S/C9H13N/c1-9(2,3)8-6-4-5-7-10-8/h4-7H, perrin_supp5079,O=C(O)c1ccccn1,"InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)",pKa1,5.23,20,I=0.1(NaNO3),E3bg,Approximate,A33,,,"pyridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, perrin_supp5080,O=C(O)c1cccnc1,"InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)",pKa1,4.76,25,I=0.005 – 0.025,"O1, R4",Approximate,F5,,,"pyridine, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, perrin_supp5081,O=C(O)c1ccncc1,"InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)",pKa1,4.9,25,I=0.005 – 0.025,"O1, R4",Approximate,F5,,,"pyridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5082,Cc1cccc(C(=O)O)n1,"InChI=1S/C7H7NO2/c1-5-3-2-4-6(8-5)7(9)10/h2-4H,1H3,(H,9,10)",pKaH1,5.95,20,I=0.1(NaNO3),E3bg,Approximate,A33,,,"pyridine, 2-carboxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5082,Cc1cccc(C(=O)O)n1,"InChI=1S/C7H7NO2/c1-5-3-2-4-6(8-5)7(9)10/h2-4H,1H3,(H,9,10)",pKa1,5.95,20,I=0.1(NaNO3),E3bg,Approximate,A33,,,"pyridine, 2-carboxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, perrin_supp5083,Clc1cccnc1,InChI=1S/C5H4ClN/c6-5-2-1-3-7-4-5/h1-4H,pKaH1,2.81,25,I=0.005 – 0.025,"O1, R4",Approximate,F5,,,"pyridine, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, perrin_supp5084,Clc1ccncc1,InChI=1S/C5H4ClN/c6-5-1-3-7-4-2-5/h1-4H,pKaH1,3.83,25,I=0.005 – 0.025,"O1, R4",Approximate,F5,,,"pyridine, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, perrin_supp5085,Cn1cc(Cl)ccc1=N,"InChI=1S/C6H7ClN2/c1-9-4-5(7)2-3-6(9)8/h2-4,8H,1H3",pKaH1,12.3,20,,O7,Approximate,B88,,,"pyridine, 5-chloro-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, @@ -12782,24 +12782,24 @@ perrin_supp6660,Sc1cc(Cl)cc2cccnc12,"InChI=1S/C9H6ClNS/c10-7-4-6-2-1-3-11-9(6)8( perrin_supp6660,Sc1cc(Cl)cc2cccnc12,"InChI=1S/C9H6ClNS/c10-7-4-6-2-1-3-11-9(6)8(12)5-7/h1-5,12H",pKa1,5.87,,,,,B5,,,"quinoline, 6-chloro-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, perrin_supp6662b,N1CCC[C@@H]2CCCC[C@@H]12,"InChI=1S/C9H17N/c1-2-6-9-8(4-1)5-3-7-10-9/h8-10H,1-7H2/t8-,9+/m0/s1",pKaH1,11.29,20,C=0.1M,E3bg,Approximate,A42,,,"quinoline, decahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, perrin_supp6662a,N1CCC[C@@H]2CCCC[C@H]12,"InChI=1S/C9H17N/c1-2-6-9-8(4-1)5-3-7-10-9/h8-10H,1-7H2/t8-,9-/m0/s1",pKaH1,11.29,20,C=0.1M,E3bg,Approximate,A42,,,"quinoline, decahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6663,C[C@]1C[C@](Cl)C2CCCCC2N1,"InChI=1S/C10H16ClN/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h8,10,12H,2-6H2,1H3",pKaH(ax-ax),9.67,25,"C=0.1M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-4-chloro-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6663,C[C@]1C[C@](Cl)C2CCCCC2N1,"InChI=1S/C10H16ClN/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h8,10,12H,2-6H2,1H3",pKaH(eqCl-axMe),9.19,25,"C=0.1M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-4-chloro-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6663,C[C@]1C[C@](Cl)C2CCCCC2N1,"InChI=1S/C10H16ClN/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h8,10,12H,2-6H2,1H3",pKaH(axCl-eqMe),9.58,25,"C=0.1M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-4-chloro-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6663,C[C@]1C[C@](Cl)C2CCCCC2N1,"InChI=1S/C10H16ClN/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h8,10,12H,2-6H2,1H3",pKaH(eq-eq),9.08,25,"C=0.1M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-4-chloro-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6664,C[C@]1C[C@](O)C2CCCCC2N1,"InChI=1S/C10H17NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h8-9,11-12H,2-6H2,1H3",pKaH(ax-ax),10.34,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-4-hydroxy-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6664,C[C@]1C[C@](O)C2CCCCC2N1,"InChI=1S/C10H17NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h8-9,11-12H,2-6H2,1H3",pKaH(eqOH-axMe),9.88,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-4-hydroxy-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6664,C[C@]1C[C@](O)C2CCCCC2N1,"InChI=1S/C10H17NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h8-9,11-12H,2-6H2,1H3",pKaH(axOH-eqMe),10.07,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-4-hydroxy-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6664,C[C@]1C[C@](O)C2CCCCC2N1,"InChI=1S/C10H17NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h8-9,11-12H,2-6H2,1H3",pKaH(eq-eq),9.64,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-4-hydroxy-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6665,COC(=O)[C@]1C[C@](C)NC2CCCCC12,"InChI=1S/C12H19NO2/c1-8-7-10(12(14)15-2)9-5-3-4-6-11(9)13-8/h9,11,13H,3-7H2,1-2H3",pKaH(ax-ax),9.9,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-4-methoxycarbonyl-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6665,COC(=O)[C@]1C[C@](C)NC2CCCCC12,"InChI=1S/C12H19NO2/c1-8-7-10(12(14)15-2)9-5-3-4-6-11(9)13-8/h9,11,13H,3-7H2,1-2H3",pKaH(eqOH-axMe),9.36,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-4-methoxycarbonyl-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6665,COC(=O)[C@]1C[C@](C)NC2CCCCC12,"InChI=1S/C12H19NO2/c1-8-7-10(12(14)15-2)9-5-3-4-6-11(9)13-8/h9,11,13H,3-7H2,1-2H3",pKaH(axOH-eqMe),9.68,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-4-methoxycarbonyl-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6665,COC(=O)[C@]1C[C@](C)NC2CCCCC12,"InChI=1S/C12H19NO2/c1-8-7-10(12(14)15-2)9-5-3-4-6-11(9)13-8/h9,11,13H,3-7H2,1-2H3",pKaH(eq-eq),9.22,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-4-methoxycarbonyl-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6663,C[C@H]1C[C@H](Cl)C2CCCCC2N1 ,"InChI=1S/C10H18ClN/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h7-10,12H,2-6H2,1H3",pKaH(ax-ax),9.67,25,"C=0.1M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-4-chloro-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6663,C[C@H]1C[C@H](Cl)C2CCCCC2N1 ,"InChI=1S/C10H18ClN/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h7-10,12H,2-6H2,1H3",pKaH(eqCl-axMe),9.19,25,"C=0.1M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-4-chloro-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6663,C[C@H]1C[C@H](Cl)C2CCCCC2N1 ,"InChI=1S/C10H18ClN/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h7-10,12H,2-6H2,1H3",pKaH(axCl-eqMe),9.58,25,"C=0.1M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-4-chloro-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6663,C[C@H]1C[C@H](Cl)C2CCCCC2N1 ,"InChI=1S/C10H18ClN/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h7-10,12H,2-6H2,1H3",pKaH(eq-eq),9.08,25,"C=0.1M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-4-chloro-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6664,C[C@H]1C[C@H](O)C2CCCCC2N1 ,"InChI=1S/C10H19NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h7-12H,2-6H2,1H3/t7-,8?,9?,10-/m0/s1",pKaH(ax-ax),10.34,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-4-hydroxy-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6664,C[C@H]1C[C@H](O)C2CCCCC2N1 ,"InChI=1S/C10H19NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h7-12H,2-6H2,1H3/t7-,8?,9?,10-/m0/s1",pKaH(eqOH-axMe),9.88,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-4-hydroxy-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6664,C[C@H]1C[C@H](O)C2CCCCC2N1 ,"InChI=1S/C10H19NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h7-12H,2-6H2,1H3/t7-,8?,9?,10-/m0/s1",pKaH(axOH-eqMe),10.07,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-4-hydroxy-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6664,C[C@H]1C[C@H](O)C2CCCCC2N1 ,"InChI=1S/C10H19NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h7-12H,2-6H2,1H3/t7-,8?,9?,10-/m0/s1",pKaH(eq-eq),9.64,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-4-hydroxy-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6665,COC(=O)[C@H]1C[C@H](C)NC2CCCCC12 ,"InChI=1S/C12H21NO2/c1-8-7-10(12(14)15-2)9-5-3-4-6-11(9)13-8/h8-11,13H,3-7H2,1-2H3/t8-,9?,10-,11?/m0/s1",pKaH(ax-ax),9.9,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-4-methoxycarbonyl-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6665,COC(=O)[C@H]1C[C@H](C)NC2CCCCC12 ,"InChI=1S/C12H21NO2/c1-8-7-10(12(14)15-2)9-5-3-4-6-11(9)13-8/h8-11,13H,3-7H2,1-2H3/t8-,9?,10-,11?/m0/s1",pKaH(eqOH-axMe),9.36,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-4-methoxycarbonyl-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6665,COC(=O)[C@H]1C[C@H](C)NC2CCCCC12 ,"InChI=1S/C12H21NO2/c1-8-7-10(12(14)15-2)9-5-3-4-6-11(9)13-8/h8-11,13H,3-7H2,1-2H3/t8-,9?,10-,11?/m0/s1",pKaH(axOH-eqMe),9.68,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-4-methoxycarbonyl-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6665,COC(=O)[C@H]1C[C@H](C)NC2CCCCC12 ,"InChI=1S/C12H21NO2/c1-8-7-10(12(14)15-2)9-5-3-4-6-11(9)13-8/h8-11,13H,3-7H2,1-2H3/t8-,9?,10-,11?/m0/s1",pKaH(eq-eq),9.22,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-4-methoxycarbonyl-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, perrin_supp6666,CC1CCC2CCCCC2N1,"InChI=1S/C10H19N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h8-11H,2-7H2,1H3",pKaH(ax),10.91,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, perrin_supp6666,CC1CCC2CCCCC2N1,"InChI=1S/C10H19N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h8-11H,2-7H2,1H3",pKaH(eq),10.73,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp6667,C[C@]1C[C@]([N+](=O)[O-])C2CCCCC2N1,"InChI=1S/C10H16N2O2/c1-7-6-10(12(13)14)8-4-2-3-5-9(8)11-7/h8-9,11H,2-6H2,1H3",pKaH(ax-ax),9.36,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-2-methyl-4-nitrato-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6667,C[C@]1C[C@]([N+](=O)[O-])C2CCCCC2N1,"InChI=1S/C10H16N2O2/c1-7-6-10(12(13)14)8-4-2-3-5-9(8)11-7/h8-9,11H,2-6H2,1H3",pKaH(eqNO3-axMe),8.88,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-2-methyl-4-nitrato-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6667,C[C@]1C[C@]([N+](=O)[O-])C2CCCCC2N1,"InChI=1S/C10H16N2O2/c1-7-6-10(12(13)14)8-4-2-3-5-9(8)11-7/h8-9,11H,2-6H2,1H3",pKaH(axNO3-eqMe),9.24,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-2-methyl-4-nitrato-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6667,C[C@]1C[C@]([N+](=O)[O-])C2CCCCC2N1,"InChI=1S/C10H16N2O2/c1-7-6-10(12(13)14)8-4-2-3-5-9(8)11-7/h8-9,11H,2-6H2,1H3",pKaH(eq-eq),8.75,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-2-methyl-4-nitrato-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6667,C[C@H]1C[C@H]([N+](=O)[O-])C2CCCCC2N1 ,"InChI=1S/C10H18N2O2/c1-7-6-10(12(13)14)8-4-2-3-5-9(8)11-7/h7-11H,2-6H2,1H3/t7-,8?,9?,10-/m0/s1",pKaH(ax-ax),9.36,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-2-methyl-4-nitrato-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6667,C[C@H]1C[C@H]([N+](=O)[O-])C2CCCCC2N1 ,"InChI=1S/C10H18N2O2/c1-7-6-10(12(13)14)8-4-2-3-5-9(8)11-7/h7-11H,2-6H2,1H3/t7-,8?,9?,10-/m0/s1",pKaH(eqNO3-axMe),8.88,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-2-methyl-4-nitrato-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6667,C[C@H]1C[C@H]([N+](=O)[O-])C2CCCCC2N1 ,"InChI=1S/C10H18N2O2/c1-7-6-10(12(13)14)8-4-2-3-5-9(8)11-7/h7-11H,2-6H2,1H3/t7-,8?,9?,10-/m0/s1",pKaH(axNO3-eqMe),9.24,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-2-methyl-4-nitrato-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6667,C[C@H]1C[C@H]([N+](=O)[O-])C2CCCCC2N1 ,"InChI=1S/C10H18N2O2/c1-7-6-10(12(13)14)8-4-2-3-5-9(8)11-7/h7-11H,2-6H2,1H3/t7-,8?,9?,10-/m0/s1",pKaH(eq-eq),8.75,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-2-methyl-4-nitrato-",['manual_no_smiles'],1,,perrin_supp,,AH,, perrin_supp6668,Oc1c(Br)cc(Br)c2cccnc12,"InChI=1S/C9H5Br2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H",pKaH1,5.84,,,O,,A32,,,"quinoline, 5,7-dibromo-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, perrin_supp6668,Oc1c(Br)cc(Br)c2cccnc12,"InChI=1S/C9H5Br2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H",pKa1,9.56,,,O,,A32,,,"quinoline, 5,7-dibromo-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, perrin_supp6669,CN(C)c1ccc2ccccc2n1,"InChI=1S/C11H12N2/c1-13(2)11-8-7-9-5-3-4-6-10(9)12-11/h3-8H,1-2H3",pKaH1,7.58,20,C=3x10-5M. I=0.01,O5,Approximate,B20,,,"quinoline, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, @@ -14032,7 +14032,7 @@ perrin_supp7494,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8- perrin_supp7494,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",pKa1,8.01,30,"I=0.15 (KCl), C=0.005M. ""mixed"" constant, LL-configuration",E3bg,Approximate,F18,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, perrin_supp7495,C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,3.31,25,"I=0.12(NaCl), ""mixed"" constants",E,Approximate,S4,,,"L-Alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, perrin_supp7495,C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",pKa1,8.28,25,"I=0.12(NaCl), ""mixed"" constants",E,Approximate,S4,,,"L-Alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7497,COC[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",pKaH1,8.97,30,"I=0.15(KCl), C=0.005M, ""mixed"" constant",E3bg,Approximate,F18,,,"alanine, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7497,COC[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",pKa1,8.97,30,"I=0.15(KCl), C=0.005M, ""mixed"" constant",E3bg,Approximate,F18,,,"alanine, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, perrin_supp7498,N[C@@H](Cc1cc[nH]n1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)3-4-1-2-8-9-4/h1-2,5H,3,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKaH2,1.9,25,"C=0.01-0.001M, I=0.1(KCl), fH+=0.782, concentration constants",E3bg,Uncertain,S15,,,"alanine, 3-pyrazolyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, perrin_supp7498,N[C@@H](Cc1cc[nH]n1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)3-4-1-2-8-9-4/h1-2,5H,3,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKaH1,2.1,25,"C=0.01-0.001M, I=0.1(KCl), fH+=0.782, concentration constants",E3bg,Uncertain,S15,,,"alanine, 3-pyrazolyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, perrin_supp7498,N[C@@H](Cc1cc[nH]n1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)3-4-1-2-8-9-4/h1-2,5H,3,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKa1,8.95,25,"C=0.01-0.001M, I=0.1(KCl), fH+=0.782, concentration constants",E3bg,Approximate,S15,,,"alanine, 3-pyrazolyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,25 (assumed), @@ -14048,7 +14048,7 @@ perrin_supp7503,C[C@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3, perrin_supp7503,C[C@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1",pKa1,9.13,20,"I=0.1(KCl), C=0.001M, “mixed” constants",E3bg,Approximate,K38,,,Allothreonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, perrin_supp7504,C[C@H](O)[C@](C)(N)C(=O)O,"InChI=1S/C5H11NO3/c1-3(7)5(2,6)4(8)9/h3,7H,6H2,1-2H3,(H,8,9)/t3-,5-/m0/s1",pKaH1,2.26,20,"I=0.1(KCl), C=0.001M, “mixed” constants",E3bg,Approximate,K38,,,"allothreonine, 2-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, perrin_supp7504,C[C@H](O)[C@](C)(N)C(=O)O,"InChI=1S/C5H11NO3/c1-3(7)5(2,6)4(8)9/h3,7H,6H2,1-2H3,(H,8,9)/t3-,5-/m0/s1",pKa1,9.6,20,"I=0.1(KCl), C=0.001M, “mixed” constants",E3bg,Approximate,K38,,,"allothreonine, 2-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp7505,NC(CCCC(=O)O)C(=O)O,"InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)",pKaH3,9.73,20,"I=0.1(KNO3), ""mixed"" constant",E3bg,Approximate,H31,,,2-Aminoadipic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7505,NC(CCCC(=O)O)C(=O)O,"InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)",pKa2,9.73,20,"I=0.1(KNO3), ""mixed"" constant",E3bg,Approximate,H31,,,2-Aminoadipic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, perrin_supp7506,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.1,22,C=0.002-0.005M; I=0.1(KCl),E3bg,Uncertain,U2,,,2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, perrin_supp7506,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.89,22,C=0.002-0.005M; I=0.1(KCl),E3bg,Uncertain,U2,,,2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, perrin_supp7506,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,5.125,20,Insufficient details,E3bg,Uncertain,S6,,,2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, @@ -14192,13 +14192,13 @@ perrin_supp7553,NCCOS(=O)(=O)[O-],"InChI=1S/C2H7NO4S/c3-1-2-7-8(4,5)6/h1-3H2,(H, perrin_supp7553,NCCOS(=O)(=O)[O-],"InChI=1S/C2H7NO4S/c3-1-2-7-8(4,5)6/h1-3H2,(H,4,5,6)/p-1",pKaH1,9.1821,25,"(m), I=0.01 to 0.09","E1ch, R4",Reliable,D1,Thermodynamic quantities are derived from the results,,2-Aminoethyl sulphate,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, perrin_supp7553,NCCOS(=O)(=O)[O-],"InChI=1S/C2H7NO4S/c3-1-2-7-8(4,5)6/h1-3H2,(H,4,5,6)/p-1",pKaH1,8.9201,35,"(m), I=0.01 to 0.09","E1ch, R4",Reliable,D1,Thermodynamic quantities are derived from the results,,2-Aminoethyl sulphate,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, perrin_supp7553,NCCOS(=O)(=O)[O-],"InChI=1S/C2H7NO4S/c3-1-2-7-8(4,5)6/h1-3H2,(H,4,5,6)/p-1",pKaH1,8.6768,45,"(m), I=0.01 to 0.09","E1ch, R4",Reliable,D1,Thermodynamic quantities are derived from the results,,2-Aminoethyl sulphate,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7554,NCCS(=O)CCC(=O)O,"InChI=1S/C5H11NO3S/c6-2-4-10(9)3-1-5(7)8/h1-4,6H2,(H,7,8)",pKaH2,8.21,20,"I=0.1(KNO3), ""mixed"" constant",E3bg,Approximate,H31,,,3-Aminoethylsulphinylpropionic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7555,NCCS(=O)(=O)CCC(=O)O,"InChI=1S/C5H11NO4S/c6-2-4-11(9,10)3-1-5(7)8/h1-4,6H2,(H,7,8)",pKaH2,7.94,20,"I=0.1(KNO3), ""mixed"" constant",E3bg,Approximate,H31,,,3-Aminoethylsulphonylpropionic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7556,NCCSCCC(=O)O,"InChI=1S/C5H11NO2S/c6-2-4-9-3-1-5(7)8/h1-4,6H2,(H,7,8)",pKaH2,9.54,20,"I=0.1(KNO3). ""mixed"" constant",E3bg,Approximate,H31,,,3-Aminoethylthiopropionic acid,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7557,NCCCCCC(=O)O,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",pKaH1,10.96,21,C=0.01M,E3bg,Approximate,P17,,,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7557,NCCCCCC(=O)O,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",pKaH1,10.62,30,"I=0.15, ""mixed"" constant",E3bg,Uncertain,F17,,,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7557,NCCCCCC(=O)O,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",pKaH1,10.5,20,"I=0.1(KNO3).""mixed"" constant",E3bg,Approximate,H31,,,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7557,NCCCCCC(=O)O,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",pKaH1,11.04,20,I=0.5(KNO3),E3bh,Uncertain,A30,,,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7554,NCCS(=O)CCC(=O)O,"InChI=1S/C5H11NO3S/c6-2-4-10(9)3-1-5(7)8/h1-4,6H2,(H,7,8)",pKa1,8.21,20,"I=0.1(KNO3), ""mixed"" constant",E3bg,Approximate,H31,,,3-Aminoethylsulphinylpropionic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7555,NCCS(=O)(=O)CCC(=O)O,"InChI=1S/C5H11NO4S/c6-2-4-11(9,10)3-1-5(7)8/h1-4,6H2,(H,7,8)",pKa1,7.94,20,"I=0.1(KNO3), ""mixed"" constant",E3bg,Approximate,H31,,,3-Aminoethylsulphonylpropionic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7556,NCCSCCC(=O)O,"InChI=1S/C5H11NO2S/c6-2-4-9-3-1-5(7)8/h1-4,6H2,(H,7,8)",pKa1,9.54,20,"I=0.1(KNO3). ""mixed"" constant",E3bg,Approximate,H31,,,3-Aminoethylthiopropionic acid,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7557,NCCCCCC(=O)O,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",pKa1,10.96,21,C=0.01M,E3bg,Approximate,P17,,,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7557,NCCCCCC(=O)O,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",pKa1,10.62,30,"I=0.15, ""mixed"" constant",E3bg,Uncertain,F17,,,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7557,NCCCCCC(=O)O,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",pKa1,10.5,20,"I=0.1(KNO3).""mixed"" constant",E3bg,Approximate,H31,,,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7557,NCCCCCC(=O)O,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",pKa1,11.04,20,I=0.5(KNO3),E3bh,Uncertain,A30,,,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, perrin_supp7558,N#CCCNCCCCCC(=O)O,"InChI=1S/C9H16N2O2/c10-6-4-8-11-7-3-1-2-5-9(12)13/h11H,1-5,7-8H2,(H,12,13)",pKaH1,8.15,30,"I=0.15, ""mixed"" constant",E3bg,Uncertain,F17,,,"6-Aminohexanoic acid, N-cyanoethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, perrin_supp7559,CC(C#N)CNCCCCCC(=O)O,"InChI=1S/C10H18N2O2/c1-9(7-11)8-12-6-4-2-3-5-10(13)14/h9,12H,2-6,8H2,1H3,(H,13,14)",pKaH1,8.25,30,"I=0.15, ""mixed"" constant",E3bg,Uncertain,F17,,,"6-Aminohexanoic acid, N-2-cyanopropyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, perrin_supp7560,CS(=O)(=O)CCNCCCCCC(=O)O,"InChI=1S/C9H19NO4S/c1-15(13,14)8-7-10-6-4-2-3-5-9(11)12/h10H,2-8H2,1H3,(H,11,12)",pKaH1,7.8,30,"I=0.15, ""mixed"" constant",E3bg,Uncertain,F17,,,"6-Aminohexanoic acid, N-methylsulphonylethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, @@ -14235,8 +14235,8 @@ perrin_supp7564,Cc1cc(S(=O)(=O)O)ccc1N,"InChI=1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2- perrin_supp7564,Cc1cc(S(=O)(=O)O)ccc1N,"InChI=1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10,11)",pKaH1,2.8821,50,I=0.01 to 0.10,E1b,Reliable,M22,Thermodynamic quantities are derived from the results,,4-Amino-3-methylbenzenesulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, perrin_supp7565,NC(Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O,"InChI=1S/C9H6F5NO2/c10-4-2(1-3(15)9(16)17)5(11)7(13)8(14)6(4)12/h3H,1,15H2,(H,16,17)",pKaH1,1.88,25,C=0.02M,E,,P22,,,α-Amino-β-(pentafluorophenyl)propionic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, perrin_supp7565,NC(Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O,"InChI=1S/C9H6F5NO2/c10-4-2(1-3(15)9(16)17)5(11)7(13)8(14)6(4)12/h3H,1,15H2,(H,16,17)",pKa1,8.47,25,C=0.02M,E,,P22,,,α-Amino-β-(pentafluorophenyl)propionic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7566,NCCCCC(=O)O,"InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)",pKaH1,10.94,21.5,C=0.01M,E3bg,Approximate,P17,,,5-Amino-n-pentanoic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7566,NCCCCC(=O)O,"InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)",pKaH1,10.91,20,I=0.5(KNO3),E3bh,Uncertain,A30,,,5-Amino-n-pentanoic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7566,NCCCCC(=O)O,"InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)",pKa1,10.94,21.5,C=0.01M,E3bg,Approximate,P17,,,5-Amino-n-pentanoic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7566,NCCCCC(=O)O,"InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)",pKa1,10.91,20,I=0.5(KNO3),E3bh,Uncertain,A30,,,5-Amino-n-pentanoic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, perrin_supp7567,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKaH1,3.65,0,(m) I=0.004-0.005(1) 0.004-0.009 (K2),E1b,Approximate,B64,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, perrin_supp7567,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKa1,11.05,0,(m) I=0.004-0.005(1) 0.004-0.009 (K2),E1b,Approximate,B64,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, perrin_supp7567,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKaH1,3.583,15,(m) I=0.004-0.005(1) 0.004-0.009 (K2),E1b,Approximate,B64,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, @@ -14293,7 +14293,7 @@ perrin_supp7591,Br.NCCCC[C@H](NC(=O)c1ccccc1)C(N)=O,"InChI=1S/C13H19N3O2.BrH/c14 perrin_supp7592,O=S(=O)(O)CCN(CCO)CCO,"InChI=1S/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12)",pKaH1,7.5,0,"C=0.1M, ""mixed constant",E3bg,Approximate,G21,,,"N,N-Bis(2-hydroxyethyl)2-aminoethane, sulphonic acid-",['manual_no_smiles'],1,,perrin_supp,,AH,, perrin_supp7592,O=S(=O)(O)CCN(CCO)CCO,"InChI=1S/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12)",pKaH1,7.17,20,"C=0.1M, ""mixed constant",E3bg,Approximate,G21,,,"N,N-Bis(2-hydroxyethyl)2-aminoethane, sulphonic acid-",['manual_no_smiles'],1,,perrin_supp,,AH,, perrin_supp7592,O=S(=O)(O)CCN(CCO)CCO,"InChI=1S/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12)",pKaH1,6.9,37,"C=0.1M, ""mixed constant",E3bg,Approximate,G21,,,"N,N-Bis(2-hydroxyethyl)2-aminoethane, sulphonic acid-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7593,NC(=O)NCCC[C@H](N)C(=O)O,"InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1",pKaH1,9.69,20,C=0.01M,E3bg,Approximate,P17,,,L-Citrulline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7593,NC(=O)NCCC[C@H](N)C(=O)O,"InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1",pKa1,9.69,20,C=0.01M,E3bg,Approximate,P17,,,L-Citrulline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, perrin_supp7594,N[C@@H]1CONC1=O,"InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1",pKaH1,4.5,10,C=0.01M; I=0-0.2,E3bg,Approximate,N20,,,Cycloserine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, perrin_supp7594,N[C@@H]1CONC1=O,"InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1",pKa1,7.74,10,C=0.01M; I=0-0.2,E3bg,Approximate,N20,,,Cycloserine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,A,, perrin_supp7594,N[C@@H]1CONC1=O,"InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1",pKaH1,4.5,25,C=0.01M; I=0-0.2,E3bg,Approximate,N20,,,Cycloserine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, @@ -14302,28 +14302,28 @@ perrin_supp7594,N[C@@H]1CONC1=O,"InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H perrin_supp7594,N[C@@H]1CONC1=O,"InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1",pKa1,7.29,40,C=0.01M; I=0-0.2,E3bg,Approximate,N20,,,Cycloserine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,A,, perrin_supp7594,N[C@@H]1CONC1=O,"InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1",pKaH1,4.44,50,C=0.01M; I=0-0.2,E3bg,Approximate,N20,,,Cycloserine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, perrin_supp7594,N[C@@H]1CONC1=O,"InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1",pKa1,7.2,50,C=0.01M; I=0-0.2,E3bg,Approximate,N20,,,Cycloserine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,A,, -perrin_supp7596,CC(=O)NCCSC[C@H](N)C(=O)O,"InChI=1S/C7H14N2O3S/c1-5(10)9-2-3-13-4-6(8)7(11)12/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1",pKaH2,8.65,20,"I=0.1(KNO3). ""mixed"" constant",E3bg,Approximate,H31,,,"L-Cysteine, S-(2-acetamidoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7597,CC(=O)NCCS(=O)(=O)C[C@H](N)C(=O)O,"InChI=1S/C7H14N2O5S/c1-5(10)9-2-3-15(13,14)4-6(8)7(11)12/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1",pKaH2,7.44,20,"I=0.1(KNO3). ""mixed"" constant",E3bg,Approximate,H31,,,"L-Cysteine, S-(2-acetamidoethyl)-S-dioxide-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7598,CC(=O)NCCS(=O)C[C@H](N)C(=O)O,"InChI=1S/C7H14N2O4S/c1-5(10)9-2-3-14(13)4-6(8)7(11)12/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-,14?/m0/s1",pKaH2,7.57,20,"I=0.1(KNO3). ""mixed"" constant",E3bg,Approximate,H31,,,"L-Cysteine, S-(2-acetamidoethyl)-S-oxide-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7600,NCCSC[C@H](N)C(=O)O,"InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",pKa1,8.22,20,"I=0.1(KNO3), “mixed” constants",E3bg,Approximate,H31,,,"L-Cysteine, S-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, -perrin_supp7600,NCCSC[C@H](N)C(=O)O,"InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",pKa2,9.52,20,"I=0.1(KNO3), “mixed” constants",E3bg,Approximate,H31,,,"L-Cysteine, S-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, -perrin_supp7600,NCCSC[C@H](N)C(=O)O,"InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",pKa1,8.37,20,"I=0.1(KNO3), “mixed” constants",,,E13,,,"L-Cysteine, S-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, -perrin_supp7600,NCCSC[C@H](N)C(=O)O,"InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",pKa2,9.83,20,"I=0.1(KNO3), “mixed” constants",,,E13,,,"L-Cysteine, S-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, -perrin_supp7603,CCOC(=O)CCSC[C@H](N)C(=O)O,"InChI=1S/C8H15NO4S/c1-2-13-7(10)3-4-14-5-6(9)8(11)12/h6H,2-5,9H2,1H3,(H,11,12)/t6-/m0/s1",pKaH1,8.65,30,"C=0.005M, I=0.3(KCl), ""mixed"" constant",E3bg,Uncertain,F16,,,"cysteine, S-carbethoxyethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7604,N[C@@H](CSCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH3,8.95,20,"I=0.1(KNO3). ""mixed"" constant",E3bg,Approximate,H31,,,"L-Cysteine, S-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7605,N[C@@H](CS(=O)(=O)CC(=O)O)C(=O)O,"InChI=1S/C5H9NO6S/c6-3(5(9)10)1-13(11,12)2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH3,7.68,20,"I=0.1(KNO3). ""mixed"" constant",E3bg,Approximate,H31,,,"L-Cysteine, S-carboxymethyl-, S-dioxide-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7606,N[C@@H](CS(=O)CC(=O)O)C(=O)O,"InChI=1S/C5H9NO5S/c6-3(5(9)10)1-12(11)2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-,12?/m0/s1",pKaH3,7.9,20,"I=0.1(KNO3), ""mixed"" constant",E3bg,Approximate,H31,,,"L-Cysteine, S-carboxymethyl-, S-oxide-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7607,N#CCCSC[C@H](N)C(=O)O,"InChI=1S/C6H10N2O2S/c7-2-1-3-11-4-5(8)6(9)10/h5H,1,3-4,8H2,(H,9,10)/t5-/m0/s1",pKaH1,8.6,30,"C=0.005M, I=0.3(KCl), ""mixed"" constant",E3bg,Uncertain,F16,,,"cysteine, S-cyanoethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7608,NCC(=O)N[C@@H](CS)C(=O)O,"InChI=1S/C5H10N2O3S/c6-1-4(8)7-3(2-11)5(9)10/h3,11H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,8.01,30,"I=0.1 (KCl), ""mixed"" constants, 96% pure material",E3bg,Uncertain,L23,,,"L-Cysteine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7596,CC(=O)NCCSC[C@H](N)C(=O)O,"InChI=1S/C7H14N2O3S/c1-5(10)9-2-3-13-4-6(8)7(11)12/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1",pKa1,8.65,20,"I=0.1(KNO3). ""mixed"" constant",E3bg,Approximate,H31,,,"L-Cysteine, S-(2-acetamidoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7597,CC(=O)NCCS(=O)(=O)C[C@H](N)C(=O)O,"InChI=1S/C7H14N2O5S/c1-5(10)9-2-3-15(13,14)4-6(8)7(11)12/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1",pKa1,7.44,20,"I=0.1(KNO3). ""mixed"" constant",E3bg,Approximate,H31,,,"L-Cysteine, S-(2-acetamidoethyl)-S-dioxide-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7598,CC(=O)NCCS(=O)C[C@H](N)C(=O)O,"InChI=1S/C7H14N2O4S/c1-5(10)9-2-3-14(13)4-6(8)7(11)12/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-,14?/m0/s1",pKa1,7.57,20,"I=0.1(KNO3). ""mixed"" constant",E3bg,Approximate,H31,,,"L-Cysteine, S-(2-acetamidoethyl)-S-oxide-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7600,NCCSC[C@H](N)C(=O)O,"InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",pKaH1,8.22,20,"I=0.1(KNO3), “mixed” constants",E3bg,Approximate,H31,,,"L-Cysteine, S-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, +perrin_supp7600,NCCSC[C@H](N)C(=O)O,"InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",pKa1,9.52,20,"I=0.1(KNO3), “mixed” constants",E3bg,Approximate,H31,,,"L-Cysteine, S-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, +perrin_supp7600,NCCSC[C@H](N)C(=O)O,"InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",pKaH1,8.37,20,"I=0.1(KNO3), “mixed” constants",,,E13,,,"L-Cysteine, S-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, +perrin_supp7600,NCCSC[C@H](N)C(=O)O,"InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",pKa1,9.83,20,"I=0.1(KNO3), “mixed” constants",,,E13,,,"L-Cysteine, S-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, +perrin_supp7603,CCOC(=O)CCSC[C@H](N)C(=O)O,"InChI=1S/C8H15NO4S/c1-2-13-7(10)3-4-14-5-6(9)8(11)12/h6H,2-5,9H2,1H3,(H,11,12)/t6-/m0/s1",pKa1,8.65,30,"C=0.005M, I=0.3(KCl), ""mixed"" constant",E3bg,Uncertain,F16,,,"cysteine, S-carbethoxyethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7604,N[C@@H](CSCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKa2,8.95,20,"I=0.1(KNO3). ""mixed"" constant",E3bg,Approximate,H31,,,"L-Cysteine, S-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7605,N[C@@H](CS(=O)(=O)CC(=O)O)C(=O)O,"InChI=1S/C5H9NO6S/c6-3(5(9)10)1-13(11,12)2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKa2,7.68,20,"I=0.1(KNO3). ""mixed"" constant",E3bg,Approximate,H31,,,"L-Cysteine, S-carboxymethyl-, S-dioxide-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7606,N[C@@H](CS(=O)CC(=O)O)C(=O)O,"InChI=1S/C5H9NO5S/c6-3(5(9)10)1-12(11)2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-,12?/m0/s1",pKa2,7.9,20,"I=0.1(KNO3), ""mixed"" constant",E3bg,Approximate,H31,,,"L-Cysteine, S-carboxymethyl-, S-oxide-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7607,N#CCCSC[C@H](N)C(=O)O,"InChI=1S/C6H10N2O2S/c7-2-1-3-11-4-5(8)6(9)10/h5H,1,3-4,8H2,(H,9,10)/t5-/m0/s1",pKa1,8.6,30,"C=0.005M, I=0.3(KCl), ""mixed"" constant",E3bg,Uncertain,F16,,,"cysteine, S-cyanoethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7608,NCC(=O)N[C@@H](CS)C(=O)O,"InChI=1S/C5H10N2O3S/c6-1-4(8)7-3(2-11)5(9)10/h3,11H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKa1,8.01,30,"I=0.1 (KCl), ""mixed"" constants, 96% pure material",E3bg,Uncertain,L23,,,"L-Cysteine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, perrin_supp7608,NCC(=O)N[C@@H](CS)C(=O)O,"InChI=1S/C5H10N2O3S/c6-1-4(8)7-3(2-11)5(9)10/h3,11H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKa1,9.58,30,"I=0.1 (KCl), ""mixed"" constants, 96% pure material",E3bg,Uncertain,L23,,,"L-Cysteine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, perrin_supp7608,NCC(=O)N[C@@H](CS)C(=O)O,"InChI=1S/C5H10N2O3S/c6-1-4(8)7-3(2-11)5(9)10/h3,11H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKa1,9.46,30,From reaction with chloroacetamide,KIN,Uncertain,L23,,,"L-Cysteine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7609,N[C@@H](CSCCO)C(=O)O,"InChI=1S/C5H11NO3S/c6-4(5(8)9)3-10-2-1-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1",pKaH2,8.64,20,"I=0.1(KNO3).""mixed"" constant",E3bg,Approximate,H31,,,"L-Cysteine, S-(2-hydroxyethyl)-",['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7610,CSC[C@H](N)C(=O)O,"InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",pKaH1,8.73,25,"I=0.1(KNO3), , concentration constant",E3bg,Approximate,L12,,,"L-Cysteine, S-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7610,CSC[C@H](N)C(=O)O,"InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",pKaH1,8.97,25,"I=0.004-1.0, extrapolation against I^(1/2)",E3bg,Approximate,W25,,,"L-Cysteine, S-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7611,CCOC(=O)[C@@H](N)CS,"InChI=1S/C5H11NO2S/c1-2-8-5(7)4(6)3-9/h4,9H,2-3,6H2,1H3/t4-/m0/s1",pKaH1,9.06,25,I=0.16(KNO3) f =0.75,E3bg,Approximate,C27,,,Cysteine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7611,CCOC(=O)[C@@H](N)CS,"InChI=1S/C5H11NO2S/c1-2-8-5(7)4(6)3-9/h4,9H,2-3,6H2,1H3/t4-/m0/s1",pKaH2,6.65,25,I=0.16(KNO3) f =0.75,E3bg,Approximate,C27,,,Cysteine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7611,CCOC(=O)[C@@H](N)CS,"InChI=1S/C5H11NO2S/c1-2-8-5(7)4(6)3-9/h4,9H,2-3,6H2,1H3/t4-/m0/s1",pKaH1,9.05,30,"C=0.005M, I=03(KCl) ""mixed"" constants",E3bg,Uncertain,F16,,,Cysteine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7611,CCOC(=O)[C@@H](N)CS,"InChI=1S/C5H11NO2S/c1-2-8-5(7)4(6)3-9/h4,9H,2-3,6H2,1H3/t4-/m0/s1",pKaH2,6.53,30,"C=0.005M, I=03(KCl) ""mixed"" constants",E3bg,Uncertain,F16,,,Cysteine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7609,N[C@@H](CSCCO)C(=O)O,"InChI=1S/C5H11NO3S/c6-4(5(8)9)3-10-2-1-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1",pKa1,8.64,20,"I=0.1(KNO3).""mixed"" constant",E3bg,Approximate,H31,,,"L-Cysteine, S-(2-hydroxyethyl)-",['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7610,CSC[C@H](N)C(=O)O,"InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",pKa1,8.73,25,"I=0.1(KNO3), , concentration constant",E3bg,Approximate,L12,,,"L-Cysteine, S-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7610,CSC[C@H](N)C(=O)O,"InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",pKa1,8.97,25,"I=0.004-1.0, extrapolation against I^(1/2)",E3bg,Approximate,W25,,,"L-Cysteine, S-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7611,CCOC(=O)[C@@H](N)CS,"InChI=1S/C5H11NO2S/c1-2-8-5(7)4(6)3-9/h4,9H,2-3,6H2,1H3/t4-/m0/s1",pKa1,9.06,25,I=0.16(KNO3) f =0.75,E3bg,Approximate,C27,,,Cysteine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7611,CCOC(=O)[C@@H](N)CS,"InChI=1S/C5H11NO2S/c1-2-8-5(7)4(6)3-9/h4,9H,2-3,6H2,1H3/t4-/m0/s1",pKaH1,6.65,25,I=0.16(KNO3) f =0.75,E3bg,Approximate,C27,,,Cysteine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7611,CCOC(=O)[C@@H](N)CS,"InChI=1S/C5H11NO2S/c1-2-8-5(7)4(6)3-9/h4,9H,2-3,6H2,1H3/t4-/m0/s1",pKa1,9.05,30,"C=0.005M, I=03(KCl) ""mixed"" constants",E3bg,Uncertain,F16,,,Cysteine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7611,CCOC(=O)[C@@H](N)CS,"InChI=1S/C5H11NO2S/c1-2-8-5(7)4(6)3-9/h4,9H,2-3,6H2,1H3/t4-/m0/s1",pKaH1,6.53,30,"C=0.005M, I=03(KCl) ""mixed"" constants",E3bg,Uncertain,F16,,,Cysteine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, perrin_supp7612,COC(=O)[C@@H](N)CS,"InChI=1S/C4H9NO2S/c1-7-4(6)3(5)2-8/h3,8H,2,5H2,1H3/t3-/m0/s1",pKaH1,6.65,25,Corrected from I=0.1(KCl); f=0.772,E3bg,Approximate,H27,,,Cysteine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, perrin_supp7612,COC(=O)[C@@H](N)CS,"InChI=1S/C4H9NO2S/c1-7-4(6)3(5)2-8/h3,8H,2,5H2,1H3/t3-/m0/s1",pKa1,9.04,25,Corrected from I=0.1(KCl); f=0.772,E3bg,Approximate,H27,,,Cysteine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, perrin_supp7613,COC(=O)[C@@H](N)CSC,"InChI=1S/C5H11NO2S/c1-8-5(7)4(6)3-9-2/h4H,3,6H2,1-2H3/t4-/m0/s1",pKaH1,6.7,25,Corrected from I=0.1(KCl) ; f=0.772,E3bg,Approximate,H26,Thermodynamic quantities are derived from the results,,S-methyl Cysteine methyl ester,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, @@ -14339,10 +14339,10 @@ perrin_supp7616,NC[C@H](N)C(=O)O,"InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,( perrin_supp7616,NC[C@H](N)C(=O)O,"InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1",pKa1,9.34,25,"C=0.01-0.001M, I=0.1(KCl), f[H+]=0.782, concentration constants",E3bg,Approximate,S10,,,"2,3-Diaminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, perrin_supp7617,COC(=O)C(N)CN,"InChI=1S/C4H10N2O2/c1-8-4(7)3(6)2-5/h3H,2,5-6H2,1H3",pKaH1,8.33,25,"C=0.01-0.001M, I=0.1(KCl), f[H+]=0.782, concentration constants",E3bg,Approximate,S10,,,"2,3-Diaminopropionic acid methyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, perrin_supp7617,COC(=O)C(N)CN,"InChI=1S/C4H10N2O2/c1-8-4(7)3(6)2-5/h3H,2,5-6H2,1H3",pKaH2,4.86,25,"C=0.01-0.001M, I=0.1(KCl), f[H+]=0.782, concentration constants",E3bg,Approximate,S10,,,"2,3-Diaminopropionic acid methyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, -perrin_supp7619,CCSCCC(N)C(=O)O,"InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)",pKaH1,9.02,25,"I=0.1(KNO3), concentration constant",E3bg,Approximate,L12,,,DL-Ethionine-,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7619,CCSCCC(N)C(=O)O,"InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)",pKa1,9.02,25,"I=0.1(KNO3), concentration constant",E3bg,Approximate,L12,,,DL-Ethionine-,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, perrin_supp7620,CCNc1ccccc1C(=O)O,"InChI=1S/C9H11NO2/c1-2-10-8-6-4-3-5-7(8)9(11)12/h3-6,10H,2H2,1H3,(H,11,12)",pKaH1,1.85,22,C=0.002-0.005M; I=0.1 (KCl),E3bg,Uncertain,U2,,,2-Ethylaminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, perrin_supp7620,CCNc1ccccc1C(=O)O,"InChI=1S/C9H11NO2/c1-2-10-8-6-4-3-5-7(8)9(11)12/h3-6,10H,2H2,1H3,(H,11,12)",pKa1,5.75,22,C=0.002-0.005M; I=0.1 (KCl),E3bg,Uncertain,U2,,,2-Ethylaminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, -perrin_supp7623,NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C13H19N5O6/c14-4-10(19)17-9(3-7-5-15-6-16-7)12(22)18-8(13(23)24)1-2-11(20)21/h5-6,8-9H,1-4,14H2,(H,15,16)(H,17,19)(H,18,22)(H,20,21)(H,23,24)/t8-,9-/m0/s1",pKaH3,6.65,25,"C=0.01-0.001M, I=0.1(KCl), concentration constant",E3bg,Approximate,S13,,,"L-Glutamic acid, glycyl-L-histidyl-",['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7623,NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C13H19N5O6/c14-4-10(19)17-9(3-7-5-15-6-16-7)12(22)18-8(13(23)24)1-2-11(20)21/h5-6,8-9H,1-4,14H2,(H,15,16)(H,17,19)(H,18,22)(H,20,21)(H,23,24)/t8-,9-/m0/s1",pKa1,6.65,25,"C=0.01-0.001M, I=0.1(KCl), concentration constant",E3bg,Approximate,S13,,,"L-Glutamic acid, glycyl-L-histidyl-",['manual_inconsistent'],1,,perrin_supp,,AH,, perrin_supp7627,N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C8H14N2O6/c9-4(3-11)7(14)10-5(8(15)16)1-2-6(12)13/h4-5,11H,1-3,9H2,(H,10,14)(H,12,13)(H,15,16)/t4-,5-/m0/s1",pKaH1,2.94,25,"I=0.15(KCl), C=0.002M, concentration constants",E3bg,Approximate,F13,,,"L-Glutamic acid, L-seryl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, perrin_supp7627,N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C8H14N2O6/c9-4(3-11)7(14)10-5(8(15)16)1-2-6(12)13/h4-5,11H,1-3,9H2,(H,10,14)(H,12,13)(H,15,16)/t4-,5-/m0/s1",pKa1,4.34,25,"I=0.15(KCl), C=0.002M, concentration constants",E3bg,Approximate,F13,,,"L-Glutamic acid, L-seryl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, perrin_supp7627,N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C8H14N2O6/c9-4(3-11)7(14)10-5(8(15)16)1-2-6(12)13/h4-5,11H,1-3,9H2,(H,10,14)(H,12,13)(H,15,16)/t4-,5-/m0/s1",pKa2,7.42,25,"I=0.15(KCl), C=0.002M, concentration constants",E3bg,Approximate,F13,,,"L-Glutamic acid, L-seryl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, @@ -14496,8 +14496,8 @@ perrin_supp7698,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5 perrin_supp7698,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKa1,10.54,25,"I=0.1(NaClO4), f+=0.775",E3bg,Approximate,N27,,,Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, perrin_supp7698,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKaH1,9.03,20,C=0.01M,E3bg,Approximate,P17,,,Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, perrin_supp7698,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKaH1,9.03,20,C=0.01M,E3bg,Approximate,H31,,,Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7699,CC(=O)N[C@@H](CCCCN)C(=O)O,"InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1",pKaH1,10.53,20,"I=0.1, ""mixed"" constant",E3bg,Approximate,H31,,,"lysine, α-N-acetyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7700,CC(=O)NCCCC[C@H](N)C(=O)O,"InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1",pKaH2,9.46,20,"I=0.1(KNO3)., ""mixed"" constant",E3bg,Approximate,H31,,,"lysine, omega-N-acetyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7699,CC(=O)N[C@@H](CCCCN)C(=O)O,"InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1",pKa1,10.53,20,"I=0.1, ""mixed"" constant",E3bg,Approximate,H31,,,"lysine, α-N-acetyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7700,CC(=O)NCCCC[C@H](N)C(=O)O,"InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1",pKa1,9.46,20,"I=0.1(KNO3)., ""mixed"" constant",E3bg,Approximate,H31,,,"lysine, omega-N-acetyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, perrin_supp7704,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKaH1,2.13,10,I=0.05,E3bg,Approximate,P14,Thermodynamic quantities are derived from the results,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, perrin_supp7704,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,9.73,10,I=0.05,E3bg,Approximate,P14,Thermodynamic quantities are derived from the results,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, perrin_supp7704,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKaH1,2.125,25,I=0.05,E3bg,Approximate,P14,Thermodynamic quantities are derived from the results,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, @@ -18797,12 +18797,12 @@ serjeant3213,CCC(C)SCC(=O)O,"InChI=1S/C6H12O2S/c1-3-5(2)9-4-6(7)8/h5H,3-4H2,1-2H serjeant3215,NCCN(CC(=O)O)CC(=O)O,"InChI=1S/C6H12N2O4/c7-1-2-8(3-5(9)10)4-6(11)12/h1-4,7H2,(H,9,10)(H,11,12)",pKaH1,5.58,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,S40,,,"3-Azapentanedioic acid, 3-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-aminoethyl)",serjeant,,AH,, serjeant3215,NCCN(CC(=O)O)CC(=O)O,"InChI=1S/C6H12N2O4/c7-1-2-8(3-5(9)10)4-6(11)12/h1-4,7H2,(H,9,10)(H,11,12)",pKa1,11.05,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,S40,,,"3-Azapentanedioic acid, 3-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-aminoethyl)",serjeant,,A,, serjeant3216,CC(C)(C)CC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C6H12N2O4/c1-6(2,3)4-5(7(9)10)8(11)12/h5H,4H2,1-3H3",pKa1,5.05,20,,O5,Approximate,T58a,,,"butane, 3,3-dimethyl-1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3217,O=C(O)CNCCNCC(=O)O,"InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)",pKaH1,6.48,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,T26,,,"3,6-Diazaoctanedioic acid","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,EDDA; Ethylenediminodiacetic acid,serjeant,,AH,, -serjeant3217,O=C(O)CNCCNCC(=O)O,"InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)",pKa1,9.57,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,T26,,,"3,6-Diazaoctanedioic acid","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,EDDA; Ethylenediminodiacetic acid,serjeant,,A,, -serjeant3217,O=C(O)CNCCNCC(=O)O,"InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)",pKaH1,6.42,25,I=0.1 (KCl),"E3bg, R3g",Approximate,D67,,,"3,6-Diazaoctanedioic acid","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,EDDA; Ethylenediminodiacetic acid,serjeant,,AH,, -serjeant3217,O=C(O)CNCCNCC(=O)O,"InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)",pKa1,9.46,25,I=0.1 (KCl),"E3bg, R3g",Approximate,D67,,,"3,6-Diazaoctanedioic acid","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,EDDA; Ethylenediminodiacetic acid,serjeant,,A,, -serjeant3217,O=C(O)CNCCNCC(=O)O,"InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)",pKaH1,6.55,25,"C=0.005-0.01, I=0.1(KNO3), concentration constants",E3bg,Approximate,D27,Thermodynamic quantities are also given,,"3,6-Diazaoctanedioic acid","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,EDDA; Ethylenediminodiacetic acid,serjeant,,AH,, -serjeant3217,O=C(O)CNCCNCC(=O)O,"InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)",pKa1,9.62,25,"C=0.005-0.01, I=0.1(KNO3), concentration constants",E3bg,Approximate,D27,Thermodynamic quantities are also given,,"3,6-Diazaoctanedioic acid","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,EDDA; Ethylenediminodiacetic acid,serjeant,,A,, +serjeant3217,O=C(O)CNCCNCC(=O)O,"InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)",pKa1,6.48,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,T26,,,"3,6-Diazaoctanedioic acid","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,EDDA; Ethylenediminodiacetic acid,serjeant,,AH,, +serjeant3217,O=C(O)CNCCNCC(=O)O,"InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)",pKa2,9.57,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,T26,,,"3,6-Diazaoctanedioic acid","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,EDDA; Ethylenediminodiacetic acid,serjeant,,A,, +serjeant3217,O=C(O)CNCCNCC(=O)O,"InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)",pKa1,6.42,25,I=0.1 (KCl),"E3bg, R3g",Approximate,D67,,,"3,6-Diazaoctanedioic acid","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,EDDA; Ethylenediminodiacetic acid,serjeant,,AH,, +serjeant3217,O=C(O)CNCCNCC(=O)O,"InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)",pKa2,9.46,25,I=0.1 (KCl),"E3bg, R3g",Approximate,D67,,,"3,6-Diazaoctanedioic acid","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,EDDA; Ethylenediminodiacetic acid,serjeant,,A,, +serjeant3217,O=C(O)CNCCNCC(=O)O,"InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)",pKa1,6.55,25,"C=0.005-0.01, I=0.1(KNO3), concentration constants",E3bg,Approximate,D27,Thermodynamic quantities are also given,,"3,6-Diazaoctanedioic acid","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,EDDA; Ethylenediminodiacetic acid,serjeant,,AH,, +serjeant3217,O=C(O)CNCCNCC(=O)O,"InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)",pKa2,9.62,25,"C=0.005-0.01, I=0.1(KNO3), concentration constants",E3bg,Approximate,D27,Thermodynamic quantities are also given,,"3,6-Diazaoctanedioic acid","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,EDDA; Ethylenediminodiacetic acid,serjeant,,A,, serjeant3218,CCCCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C6H12N2O4/c1-2-3-4-5-6(7(9)10)8(11)12/h6H,2-5H2,1H3",pKa1,5.6,5,"C=0.005-0.015, mixed constant",O5,Approximate,"N39, N38",Thermodynamic quantities are derived from the results,,"hexane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, serjeant3218,CCCCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C6H12N2O4/c1-2-3-4-5-6(7(9)10)8(11)12/h6H,2-5H2,1H3",pKa1,5.41,20,"C=0.005-0.015, mixed constant",O5,Approximate,"N39, N38",Thermodynamic quantities are derived from the results,,"hexane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, serjeant3218,CCCCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C6H12N2O4/c1-2-3-4-5-6(7(9)10)8(11)12/h6H,2-5H2,1H3",pKa1,5.23,40,"C=0.005-0.015, mixed constant",O5,Approximate,"N39, N38",Thermodynamic quantities are derived from the results,,"hexane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, @@ -18815,8 +18815,8 @@ serjeant3222,CCCCCC(=O)NO,"InChI=1S/C6H13NO2/c1-2-3-4-5-6(8)7-9/h9H,2-5H2,1H3,(H serjeant3222,CCCCCC(=O)NO,"InChI=1S/C6H13NO2/c1-2-3-4-5-6(8)7-9/h9H,2-5H2,1H3,(H,7,8)",pKa1,9.48,30.5,"C=0.001, I=0.1(KNO3), mixed constant",E3d,Uncertain,S137,,,Hexanohydroxamic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,, serjeant3223,CCCC[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",pKa2,9.92,20,"C=0.001, mixed constant",E3bg,Approximate,P28,,,"hexanoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Norleucine,serjeant,,A,, serjeant3223,CCCC[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",pKa2,9.86,,I=0.1,E3bg,Approximate,M102,,,"hexanoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Norleucine,serjeant,,A,, -serjeant3224,NCCCCCC(=O)O,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",pKa2,10.77,25,"I=0.5(KNO3), concentration constant",E3bg,Approximate,T23,,,"hexanoic acid, 6-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3224,NCCCCCC(=O)O,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",pKa2,10.85,25,"I=0.5(NaCl), mixed constant",E3bg,Approximate,S109,,,"hexanoic acid, 6-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3224,NCCCCCC(=O)O,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",pKa1,10.77,25,"I=0.5(KNO3), concentration constant",E3bg,Approximate,T23,,,"hexanoic acid, 6-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3224,NCCCCCC(=O)O,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",pKa1,10.85,25,"I=0.5(NaCl), mixed constant",E3bg,Approximate,S109,,,"hexanoic acid, 6-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, serjeant3225,CC[C@H](C)[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",pKaH1,2.66,25,"I=0.5 (KCl), mixed constants",E3bg,Approximate,L27,,,"pentanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Isoleucine,serjeant,,AH,, serjeant3225,CC[C@H](C)[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",pKa1,9.7,25,"I=0.5 (KCl), mixed constants",E3bg,Approximate,L27,,,"pentanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Isoleucine,serjeant,,A,, serjeant3225,CC[C@H](C)[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",pKa1,9.86,20,"C=0.02, mixed constant",E3bg,Approximate,P28,,,"pentanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Isoleucine,serjeant,,A,, @@ -18835,11 +18835,11 @@ serjeant3229,NC(=O)NCCC[C@H](N)C(=O)O,"InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6 serjeant3230,O=P(O)(O)C1CCCCC1,"InChI=1S/C6H13O3P/c7-10(8,9)6-4-2-1-3-5-6/h6H,1-5H2,(H2,7,8,9)",pKa1,2.2,19,C=0.05,E3bg,Uncertain,L21,,,Cyclohexylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, serjeant3230,O=P(O)(O)C1CCCCC1,"InChI=1S/C6H13O3P/c7-10(8,9)6-4-2-1-3-5-6/h6H,1-5H2,(H2,7,8,9)",pKa2,8.3,19,C=0.05,E3bg,Uncertain,L21,,,Cyclohexylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, serjeant3231,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKaH1,1.68,20,I=0.1(NaClO4),O5,Approximate,S102,,,"3-Azapentanoic acid, 5-hydroxy-3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Acetic acid, N,N-bis(2-hydroxyethyl)amino",serjeant,,AH,, -serjeant3231,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKa2,8.14,20,I=0.1(NaClO4),O5,Approximate,S102,,,"3-Azapentanoic acid, 5-hydroxy-3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Acetic acid, N,N-bis(2-hydroxyethyl)amino",serjeant,,A,, +serjeant3231,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKa1,8.14,20,I=0.1(NaClO4),O5,Approximate,S102,,,"3-Azapentanoic acid, 5-hydroxy-3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Acetic acid, N,N-bis(2-hydroxyethyl)amino",serjeant,,A,, serjeant3231,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKaH1,2.5,25,"I=0.5, concentration constants",E3bg,Approximate,T52,,,"3-Azapentanoic acid, 5-hydroxy-3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Acetic acid, N,N-bis(2-hydroxyethyl)amino",serjeant,,AH,, -serjeant3231,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKa2,8.11,25,"I=0.5, concentration constants",E3bg,Approximate,T52,,,"3-Azapentanoic acid, 5-hydroxy-3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Acetic acid, N,N-bis(2-hydroxyethyl)amino",serjeant,,A,, +serjeant3231,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKa1,8.11,25,"I=0.5, concentration constants",E3bg,Approximate,T52,,,"3-Azapentanoic acid, 5-hydroxy-3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Acetic acid, N,N-bis(2-hydroxyethyl)amino",serjeant,,A,, serjeant3231,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKaH1,1.99,,"I=0.5, concentration constants",,,J15,,,"3-Azapentanoic acid, 5-hydroxy-3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Acetic acid, N,N-bis(2-hydroxyethyl)amino",serjeant,,AH,, -serjeant3231,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKa2,8.41,,"I=0.5, concentration constants",,,J15,,,"3-Azapentanoic acid, 5-hydroxy-3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Acetic acid, N,N-bis(2-hydroxyethyl)amino",serjeant,,A,, +serjeant3231,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKa1,8.41,,"I=0.5, concentration constants",,,J15,,,"3-Azapentanoic acid, 5-hydroxy-3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Acetic acid, N,N-bis(2-hydroxyethyl)amino",serjeant,,A,, serjeant3232,CCOP(=O)(CC(=O)O)OCC,"InChI=1S/C6H13O5P/c1-3-10-12(9,11-4-2)5-6(7)8/h3-5H2,1-2H3,(H,7,8)",pKa1,3.3,25,"C=0.01, mixed constant",E3bg,Uncertain,M52,,,"acetic acid, 2-(diethoxyphosphinyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, serjeant3233,N[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1",pKa1,9.24,20,,E,,G15,,,"gluconic acid, 2-amino-2-deoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,, serjeant3235,O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1",pKa1,5.84,20,I=0.1 (KCl),E3bg,Approximate,S37,,,Fructose 6-(dihydrogen phosphate),"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,, @@ -20377,7 +20377,7 @@ serjeant3821,CC(C)[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5 serjeant3821,CC(C)[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1",pKa1,8.2,25,I=0.16,E3bg,Approximate,B152,,,"3-Azapentanoic acid, 5-amino-2-isopropyl-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycyl-L-valine,serjeant,,A,, serjeant3822,CCCCCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C7H14N2O4/c1-2-3-4-5-6-7(8(10)11)9(12)13/h7H,2-6H2,1H3",pKa1,5.5,,Conditions not stated,E3bg,Uncertain,N36,,,"heptane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, serjeant3823,CC1CCN(O)C1(C)C,"InChI=1S/C7H15NO/c1-6-4-5-8(9)7(6,2)3/h6,9H,4-5H2,1-3H3",pKa1,5.9,,Conditions not stated,E3bg,Uncertain,B101,,,"1-Pyrrolidinol, 2,2,3-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3824,NCCCCCCC(=O)O,"InChI=1S/C7H15NO2/c8-6-4-2-1-3-5-7(9)10/h1-6,8H2,(H,9,10)",pKa1,4.502,25,,E3bg,Approximate,C50,,,"heptanoic acid, 7-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3824,NCCCCCCC(=O)O,"InChI=1S/C7H15NO2/c8-6-4-2-1-3-5-7(9)10/h1-6,8H2,(H,9,10)",pKaH1,4.502,25,,E3bg,Approximate,C50,,,"heptanoic acid, 7-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, serjeant3825,NCC1(S)CCCCC1,"InChI=1S/C7H15NS/c8-6-7(9)4-2-1-3-5-7/h9H,1-6,8H2",pKaH1,8.21,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"cyclohexanethiol, 1-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, serjeant3825,NCC1(S)CCCCC1,"InChI=1S/C7H15NS/c8-6-7(9)4-2-1-3-5-7/h9H,1-6,8H2",pKa1,11.06,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"cyclohexanethiol, 1-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, serjeant3826,CC(C)N(C(=S)S)C(C)C,"InChI=1S/C7H15NS2/c1-5(2)8(6(3)4)7(9)10/h5-6H,1-4H3,(H,9,10)",pKa1,5.62,,C=0.1,E,,T65,,,"methanedithioic acid, di-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N,N-di-isopropyl",serjeant,,A,, @@ -21479,9 +21479,9 @@ serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13 serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa1,7.59,50,,"C2, R1d",Uncertain,S121,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa1,7.54,55,,"C2, R1d",Uncertain,S121,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa1,7.5,60,,"C2, R1d",Uncertain,S121,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, -serjeant4365,NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,"InChI=1S/C8H12N4O3/c9-2-7(13)12-6(8(14)15)1-5-3-10-4-11-5/h3-4,6H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)/t6-/m0/s1",pKaH1,2.66,25,I=0.16(KCl),E3bg,Approximate,B153,,,"3-Azapentanoic acid, 5-amino-2-(4-imidazolyl)methy-1-4-oxo-",['manual_inconsistent'],1,Glycyl-L-histidine,serjeant,,AH,, -serjeant4365,NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,"InChI=1S/C8H12N4O3/c9-2-7(13)12-6(8(14)15)1-5-3-10-4-11-5/h3-4,6H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)/t6-/m0/s1",pKa1,6.77,25,I=0.16(KCl),E3bg,Approximate,B153,,,"3-Azapentanoic acid, 5-amino-2-(4-imidazolyl)methy-1-4-oxo-",['manual_inconsistent'],1,Glycyl-L-histidine,serjeant,,A,, -serjeant4365,NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,"InChI=1S/C8H12N4O3/c9-2-7(13)12-6(8(14)15)1-5-3-10-4-11-5/h3-4,6H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)/t6-/m0/s1",pKa2,8.24,25,I=0.16(KCl),E3bg,Approximate,B153,,,"3-Azapentanoic acid, 5-amino-2-(4-imidazolyl)methy-1-4-oxo-",['manual_inconsistent'],1,Glycyl-L-histidine,serjeant,,A,, +serjeant4365,NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,"InChI=1S/C8H12N4O3/c9-2-7(13)12-6(8(14)15)1-5-3-10-4-11-5/h3-4,6H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)/t6-/m0/s1",pKaH2,2.66,25,I=0.16(KCl),E3bg,Approximate,B153,,,"3-Azapentanoic acid, 5-amino-2-(4-imidazolyl)methy-1-4-oxo-",['manual_inconsistent'],1,Glycyl-L-histidine,serjeant,,AH,, +serjeant4365,NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,"InChI=1S/C8H12N4O3/c9-2-7(13)12-6(8(14)15)1-5-3-10-4-11-5/h3-4,6H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)/t6-/m0/s1",pKaH1,6.77,25,I=0.16(KCl),E3bg,Approximate,B153,,,"3-Azapentanoic acid, 5-amino-2-(4-imidazolyl)methy-1-4-oxo-",['manual_inconsistent'],1,Glycyl-L-histidine,serjeant,,A,, +serjeant4365,NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,"InChI=1S/C8H12N4O3/c9-2-7(13)12-6(8(14)15)1-5-3-10-4-11-5/h3-4,6H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)/t6-/m0/s1",pKa1,8.24,25,I=0.16(KCl),E3bg,Approximate,B153,,,"3-Azapentanoic acid, 5-amino-2-(4-imidazolyl)methy-1-4-oxo-",['manual_inconsistent'],1,Glycyl-L-histidine,serjeant,,A,, serjeant4366,CP(=O)(O)c1ccc(P(C)(=O)O)cc1,"InChI=1S/C8H12O4P2/c1-13(9,10)7-3-5-8(6-4-7)14(2,11)12/h3-6H,1-2H3,(H,9,10)(H,11,12)",pKa1,2.67,,Conditions not stated,E3d,Uncertain,E28,,,"1,4-Phenylenebis(methylphosphinic acid)","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, serjeant4367a,O=C(NO)C1C2CCC(O2)C1C(=O)NO,"InChI=1S/C8H12N2O5/c11-7(9-13)5-3-1-2-4(15-3)6(5)8(12)10-14/h3-6,13-14H,1-2H2,(H,9,11)(H,10,12)",pKa1,9.3,30,,E3bg,Uncertain,S117,,,"7-Oxabicyclo[2.2.1]heptane-2,3-dicarbohydroxamic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, serjeant4368,S=C1NC(=S)C2(CCCCC2)N1,"InChI=1S/C8H12N2S2/c11-6-8(10-7(12)9-6)4-2-1-3-5-8/h1-5H2,(H2,9,10,11,12)",pKa1,10.05,,Mixed constant,O5,Uncertain,E3,,,"1,3-Diazaspiro[4.5)decane-2,4-dithione","['OPSIN_name1', 'pubchem_name1']",2,,serjeant,,A,, @@ -22162,8 +22162,8 @@ serjeant4772,COc1ccc(S(=O)(=O)CC(=O)O)cc1,"InChI=1S/C9H10O5S/c1-14-7-2-4-8(5-3-7 serjeant4773,Cc1nc2cnc(=S)nc-2n(C)c1C,"InChI=1S/C9H10N4S/c1-5-6(2)13(3)8-7(11-5)4-10-9(14)12-8/h4H,1-3H3",pKa1,8.8,20,C=0.00004 in 0.01M buffer,O5,Approximate,J4,,,"pteridine-2(8H)-thione, 6,7,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, serjeant4774,CCN=Cc1ccccc1O,"InChI=1S/C9H11NO/c1-2-10-7-8-5-3-4-6-9(8)11/h3-7,11H,2H2,1H3",pK(OH),11.8,25,,O5,Uncertain,G44,,,"phenol, 2-ethyliminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, serjeant4775,CC(=O)N(C)c1ccccc1O,"InChI=1S/C9H11NO2/c1-7(11)10(2)8-5-3-4-6-9(8)12/h3-6,12H,1-2H3",pKa1,8.6,25,,E,Uncertain,V13,,,"acetamide, N-(2-hydroxyphenyl)-N-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25+0.5, -serjeant4776,NCc1cccc(CC(=O)O)c1,"InChI=1S/C9H11NO2/c10-6-8-3-1-2-7(4-8)5-9(11)12/h1-4H,5-6,10H2,(H,11,12)",pKa1,3.83,25,,E3ag,Approximate,H49,Values in mixed solvents are also given,,"acetic acid, 2-(3-aminomethylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4777,NCc1ccc(CC(=O)O)cc1,"InChI=1S/C9H11NO2/c10-6-8-3-1-7(2-4-8)5-9(11)12/h1-4H,5-6,10H2,(H,11,12)",pKa1,3.88,25,,E3ag,Approximate,H49,Values in mixed solvents are also given,,"acetic acid, 2-(4-aminomethylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4776,NCc1cccc(CC(=O)O)c1,"InChI=1S/C9H11NO2/c10-6-8-3-1-2-7(4-8)5-9(11)12/h1-4H,5-6,10H2,(H,11,12)",pKaH1,3.83,25,,E3ag,Approximate,H49,Values in mixed solvents are also given,,"acetic acid, 2-(3-aminomethylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4777,NCc1ccc(CC(=O)O)cc1,"InChI=1S/C9H11NO2/c10-6-8-3-1-7(2-4-8)5-9(11)12/h1-4H,5-6,10H2,(H,11,12)",pKaH1,3.88,25,,E3ag,Approximate,H49,Values in mixed solvents are also given,,"acetic acid, 2-(4-aminomethylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, serjeant4778,CN(C)c1ccccc1C(=O)O,"InChI=1S/C9H11NO2/c1-10(2)8-6-4-3-5-7(8)9(11)12/h3-6H,1-2H3,(H,11,12)",pKa1,8.51,25,"I=0.105, mixed constant",E3bg,Approximate,H20,,,"benzoic acid, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, serjeant4779,N#CC12CCC(C(=O)O)(CC1)C2,"InChI=1S/C9H11NO2/c10-6-8-1-3-9(5-8,4-2-8)7(11)12/h1-5H2,(H,11,12)",pKa1,4.227,25,,E3bg,Approximate,W29,Values in mixed solvents are also given,,"bicyclo[2.2.1]heptane-1-carboxylic acid, 4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, serjeant4780,N[C@@H](Cc1ccccc1)C(=O)O,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",pKa1,9.02,25,"I=0.16(KNO3), mixed constant",E3bg,Approximate,M72,Thermodynamic quantities are also given,,"propanoic acid, 2-amino-3-phenyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Phenylalanine,serjeant,,A,, @@ -24077,9 +24077,9 @@ serjeant5868,NC(=O)NCCCC(NC(=O)c1ccccc1)C(=O)O,"InChI=1S/C13H17N3O4/c14-13(20)15 serjeant5868,NC(=O)NCCCC(NC(=O)c1ccccc1)C(=O)O,"InChI=1S/C13H17N3O4/c14-13(20)15-8-4-7-10(12(18)19)16-11(17)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,16,17)(H,18,19)(H3,14,15,20)",pKa1,3.57,25,I=0.03,O5,Uncertain,W35,,,"6-Azaheptanoic acid, 7-amino-2-benzoylamino-7-oxo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Pentanoic acid, 2-benzoylamino-5-ureido",serjeant,,A,25 (assumed), serjeant5868,NC(=O)NCCCC(NC(=O)c1ccccc1)C(=O)O,"InChI=1S/C13H17N3O4/c14-13(20)15-8-4-7-10(12(18)19)16-11(17)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,16,17)(H,18,19)(H3,14,15,20)",pKa1,3.57,25,I=0.3,E3bg,Uncertain,W35,,,"6-Azaheptanoic acid, 7-amino-2-benzoylamino-7-oxo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Pentanoic acid, 2-benzoylamino-5-ureido",serjeant,,A,25 (assumed), serjeant5868,NC(=O)NCCCC(NC(=O)c1ccccc1)C(=O)O,"InChI=1S/C13H17N3O4/c14-13(20)15-8-4-7-10(12(18)19)16-11(17)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,16,17)(H,18,19)(H3,14,15,20)",pKa1,3.6,25,I=0.03,E3bg,Uncertain,W35,,,"6-Azaheptanoic acid, 7-amino-2-benzoylamino-7-oxo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Pentanoic acid, 2-benzoylamino-5-ureido",serjeant,,A,25 (assumed), -serjeant5869,N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)O,"InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m0/s1",pKa1,3.24,25,I=0.3,O5,Approximate,W23,,,"6-Azaheptanoic acid, 7-amino-2-benzoylamino-7-imino-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,α-N-benzoyl-L-arginine,serjeant,,A,, -serjeant5869,N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)O,"InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m0/s1",pKa1,3.38,40,I=0.3(KCl),E3bg,Approximate,S84,,,"6-Azaheptanoic acid, 7-amino-2-benzoylamino-7-imino-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,α-N-benzoyl-L-arginine,serjeant,,A,, -serjeant5869,N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)O,"InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m0/s1",pKa1,3.4,25,I=0.3(KCl),O5,Uncertain,S54,,,"6-Azaheptanoic acid, 7-amino-2-benzoylamino-7-imino-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,α-N-benzoyl-L-arginine,serjeant,,A,, +serjeant5869,N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)O,"InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m0/s1",pKaH1,3.24,25,I=0.3,O5,Approximate,W23,,,"6-Azaheptanoic acid, 7-amino-2-benzoylamino-7-imino-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,α-N-benzoyl-L-arginine,serjeant,,A,, +serjeant5869,N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)O,"InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m0/s1",pKaH1,3.38,40,I=0.3(KCl),E3bg,Approximate,S84,,,"6-Azaheptanoic acid, 7-amino-2-benzoylamino-7-imino-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,α-N-benzoyl-L-arginine,serjeant,,A,, +serjeant5869,N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)O,"InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m0/s1",pKaH1,3.4,25,I=0.3(KCl),O5,Uncertain,S54,,,"6-Azaheptanoic acid, 7-amino-2-benzoylamino-7-imino-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,α-N-benzoyl-L-arginine,serjeant,,A,, serjeant5870,CCN(CC)CCOc1ccccc1C(=O)NO,"InChI=1S/C13H20N2O3/c1-3-15(4-2)9-10-18-12-8-6-5-7-11(12)13(16)14-17/h5-8,17H,3-4,9-10H2,1-2H3,(H,14,16)",pKa1,8.42,30,"C=0.01, I=0.1 (KCl), mixed constant",E3bg,Approximate,E18,,,"benzohydroxamic acid, 2-(2-diethylamino)ethoxy-",['manual_no_smiles'],1,,serjeant,,A,, serjeant5871,C=C(C)CC1(CC(C)CC)C(=O)NC(=O)NC1=O,"InChI=1S/C13H20N2O3/c1-5-9(4)7-13(6-8(2)3)10(16)14-12(18)15-11(13)17/h9H,2,5-7H2,1,3-4H3,(H2,14,15,16,17,18)",pKa1,7.98,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(2-methylallyl)-5-(2-methylbutyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, serjeant5872,CN(C)Cc1c(O)c(O)c(O)c(CN(C)C)c1C(=O)O,"InChI=1S/C13H20N2O5/c1-14(2)5-7-9(13(19)20)8(6-15(3)4)11(17)12(18)10(7)16/h16-18H,5-6H2,1-4H3,(H,19,20)",pKa2,6.95,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"benzoic acid, 2,6-bis(dimethylaminomethyl)-3,4,5-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, @@ -24293,16 +24293,16 @@ serjeant6020,O=C(O)CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O9/c17- serjeant6020,O=C(O)CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O9/c17-11(18)7-15(8-12(19)20)3-1-5-25-6-2-4-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH1,2.74,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,I19,,,"7-Oxa-3,11-diazatridecanedioic acid, 3,11-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,Oxydi(trimethylene)dinitrilotetraacetic acid,serjeant,,AH,20 (assumed), serjeant6020,O=C(O)CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O9/c17-11(18)7-15(8-12(19)20)3-1-5-25-6-2-4-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa1,9.64,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,I19,,,"7-Oxa-3,11-diazatridecanedioic acid, 3,11-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,Oxydi(trimethylene)dinitrilotetraacetic acid,serjeant,,A,20 (assumed), serjeant6020,O=C(O)CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O9/c17-11(18)7-15(8-12(19)20)3-1-5-25-6-2-4-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa2,10.14,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,I19,,,"7-Oxa-3,11-diazatridecanedioic acid, 3,11-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,Oxydi(trimethylene)dinitrilotetraacetic acid,serjeant,,A,20 (assumed), -serjeant6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH1,2,20,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,A54,Thermodynamic quantities are given, Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,,AH,, -serjeant6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH2,2.65,20,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,A54,Thermodynamic quantities are given, Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,,AH,, +serjeant6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH2,2,20,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,A54,Thermodynamic quantities are given, Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,,AH,, +serjeant6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH1,2.65,20,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,A54,Thermodynamic quantities are given, Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,,AH,, serjeant6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa1,8.85,20,"I=0.1(KNO3), concentration constants",E3bg,Approximate,A54,Thermodynamic quantities are given, Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,,A,20 (assumed), serjeant6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa2,9.46,20,"I=0.1(KNO3), concentration constants",E3bg,Approximate,A54,Thermodynamic quantities are given, Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,,A,20 (assumed), -serjeant6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH1,2.4,20,"I=1.0(KNO3), concentration constants",E3bg,Uncertain,A55,, Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,,AH,, -serjeant6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH2,2.5,20,"I=1.0(KNO3), concentration constants",E3bg,Uncertain,A55,, Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,,AH,, +serjeant6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH2,2.4,20,"I=1.0(KNO3), concentration constants",E3bg,Uncertain,A55,, Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,,AH,, +serjeant6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH1,2.5,20,"I=1.0(KNO3), concentration constants",E3bg,Uncertain,A55,, Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,,AH,, serjeant6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa1,8.67,20,"I=1.0(KNO3), concentration constants",E3bg,Approximate,A55,, Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,,A,20 (assumed), serjeant6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa2,9.22,20,"I=1.0(KNO3), concentration constants",E3bg,Approximate,A55,, Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,,A,20 (assumed), -serjeant6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH1,1.15,20,"I=0.5, mixed constants",O5,Uncertain,N40,, Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,,AH,, -serjeant6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH2,2.4,20,"I=0.5, mixed constants",O5,Uncertain,N40,, Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,,AH,, +serjeant6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH2,1.15,20,"I=0.5, mixed constants",O5,Uncertain,N40,, Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,,AH,, +serjeant6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH1,2.4,20,"I=0.5, mixed constants",O5,Uncertain,N40,, Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,,AH,, serjeant6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa1,8.4,20,"I=0.5, mixed constants",O5,Uncertain,N40,, Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,,A,, serjeant6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa2,8.94,20,"I=0.5, mixed constants",O5,Uncertain,N40,, Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,,A,, serjeant6022,O=C(O)CN(CCN(CCO)CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H25N3O9/c18-6-5-15(1-3-16(7-11(19)20)8-12(21)22)2-4-17(9-13(23)24)10-14(25)26/h18H,1-10H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)",pKaH2,2.58,not_stated,"C=0.001, I=0.1 (CaCl2), mixed constants",E3bg,Uncertain,V7,,,"3,6,9-Triazaundecanedioic acid, 3,9-bis(carboxymethyl)-6-(2-hydroxyethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,N-(2-hydroxyethyl)iminobis(ethylenenitrilo)tetraacetic acid,serjeant,,AH,,