diff --git a/.dockerignore b/.dockerignore new file mode 100644 index 0000000..9bcdd88 --- /dev/null +++ b/.dockerignore @@ -0,0 +1,6 @@ +data +gradle +.gradle +openshift +work +.nextflow diff --git a/data/mpro/Mpro-x0104_0.mol b/data/mpro/Mpro-x0104_0.mol new file mode 100644 index 0000000..2cf3318 --- /dev/null +++ b/data/mpro/Mpro-x0104_0.mol @@ -0,0 +1,38 @@ +Mpro-x0104_0 + RDKit 3D + + 16 17 0 0 0 0 0 0 0 0999 V2000 + 9.5220 5.3850 22.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6910 5.7360 23.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4660 6.3160 24.8740 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0740 5.3880 23.6220 N 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4920 4.6500 22.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1760 3.3750 22.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2100 2.3170 23.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1390 2.4870 24.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5720 1.3010 24.5250 N 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2360 0.3380 23.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0300 -1.0620 23.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8800 -1.8120 22.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9290 -1.1860 22.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1280 0.1820 22.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2670 0.9460 23.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7690 -1.8980 21.4040 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 15 1 0 + 8 9 1 0 + 15 10 2 0 + 15 14 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 13 16 1 0 +M END diff --git a/data/mpro/Mpro-x0104_0.smi b/data/mpro/Mpro-x0104_0.smi new file mode 100644 index 0000000..c27e89b --- /dev/null +++ b/data/mpro/Mpro-x0104_0.smi @@ -0,0 +1,3777 @@ +CC(=O)NCC(c1ccc(N(C)C)cc1)c1c[nH]c2ccccc12 +O=C(CN1CCCC1)NCCc1c[nH]c2ccc(F)cc12 +CNCC1(c2c[nH]c3ccc(F)cc23)CC1 +CNCC1(c2c[nH]c3ccc(F)cc23)CCCC1 +CNCC1(c2c[nH]c3ccc(F)cc23)CCOCC1 +CNCC1(c2c[nH]c3ccc(F)cc23)CCCCC1 +O=C(CC1CCCCC1)NCCc1c[nH]c2ccc(F)cc12 +O=C(CC1CCCCC1)NCCc1c[nH]c2ccccc12 +CCc1cccc2c(CCNC(=O)CC3CCCCC3)c[nH]c12 +O=C(CC1CCCCC1)NCCc1c[nH]c2c(Cl)cccc12 +Cn1cc(CCNC(=O)CC2CCCCC2)c2ccccc21 +O=C(CC1CCCCC1)NCCc1c[nH]c2ccc(Cl)cc12 +O=C(CC1CCCCC1)NCCc1c(C(F)(F)F)[nH]c2ccccc12 +O=C(CC1CCCCC1)NCCc1c[nH]c2cc(F)ccc12 +O=C(CC1CCCCC1)NCCc1c[nH]c2cc(Cl)ccc12 +O=C(CC1CCCCC1)NCCc1c[nH]c2cccc(Br)c12 +COc1ccc2[nH]cc(CCNC(=O)CC3CCCCC3)c2c1 +Cc1cccc2c(CCNC(=O)CC3CCCCC3)c[nH]c12 +Cc1ccc2c(CCNC(=O)CC3CCCCC3)c[nH]c2c1 +Cc1ccc2[nH]cc(CCNC(=O)CC3CCCCC3)c2c1 +COc1cccc2[nH]cc(CCNC(=O)CC3CCCCC3)c12 +Cc1cccc2[nH]cc(CCNC(=O)CC3CCCCC3)c12 +O=C(CC1CCCCC1)NCCc1nc2cc(F)ccc2[nH]1 +CCN(C(=O)CC1CCCCC1)c1cccc(F)c1 +O=C(CC1CCCCC1)NCCc1ccccc1F +O=C(CC1CCCCC1)NCCc1ccc(F)cc1 +CC(NC(=O)CC1CCCCC1)C1CCC(F)CC1 +O=C(CC1CCCCC1)NCCC1(F)CCC1 +CC(NC(=O)CC1CCCCC1)c1ncccc1F +C[C@@H](NC(=O)CC1CCCCC1)c1ncccc1F +O=C(CC1CCCCC1)NCCc1cccc(F)c1 +CCN(C(=O)CC1CCCCC1)c1ccccc1F +CCN(C(=O)CC1CCCCC1)c1ccc(F)cc1 +CC(NC(=O)CC1CCCCC1)c1cncc(F)c1 +C[C@@H](NC(=O)CC1CCCCC1)c1cncc(F)c1 +C[C@H](NC(=O)CC1CCCCC1)c1cncc(F)c1 +CC(NC(=O)CC1CCCCC1)c1ccc(F)cc1 +C[C@@H](NC(=O)CC1CCCCC1)c1ccc(F)cc1 +CN(CCNC(=O)C1CCCCC1)C(=O)c1cc2cc(F)ccc2[nH]1 +O=C(NCc1cc2cc(F)ccc2[nH]1)C(O)C1CCCCC1 +O=C(NCc1cc2cc(F)ccc2[nH]1)[C@H](O)C1CCCCC1 +O=C(NCCc1c[nH]c2ccc(F)cc12)NC1CCCCC1 +CC(CNC(=O)C1CCCCC1)NC(=O)c1c[nH]c2ccc(F)cc12 +C[C@@H](CNC(=O)C1CCCCC1)NC(=O)c1c[nH]c2ccc(F)cc12 +C[C@H](CNC(=O)C1CCCCC1)NC(=O)c1c[nH]c2ccc(F)cc12 +CN(CCNC(=O)c1c[nH]c2ccc(F)cc12)C(=O)C1CCCCC1 +NCC(c1c[nH]c2ccc(F)cc12)C1CCCCC1 +CC(CNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)C1CCCCC1 +C[C@@H](CNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)C1CCCCC1 +C[C@H](CNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)C1CCCCC1 +Fc1ccc2[nH]cc(C3CCCCC3)c2c1 +CN(C(=O)c1cc2cc(F)ccc2[nH]1)C1CCCCC1 +O=C(NCCc1c[nH]c2ccc(F)cc12)C1CCCCC1 +CN(CCNC(=O)C1CCCCC1)C(=O)c1c[nH]c2ccc(F)cc12 +O=C(Cc1c[nH]c2ccc(F)cc12)NC1CCCCC1 +CC(CNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)C1CCCCC1 +C[C@H](CNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)C1CCCCC1 +C[C@@H](CNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)C1CCCCC1 +CN(C1CCCCC1)S(=O)(=O)NCCc1c[nH]c2ccc(F)cc12 +CN(CCNC(=O)c1cc2cc(F)ccc2[nH]1)C(=O)C1CCCCC1 +O=C(NC1CCCCC1)c1cc2cc(F)ccc2[nH]1 +O=S(=O)(CC1CCCCC1)NCCc1c[nH]c2ccc(F)cc12 +O=C(CCC1CCCCC1)NCCc1c[nH]c2ccc(F)cc12 +Fc1ccc2[nH]c(C3CCCCC3)cc2c1 +Fc1ccc2c(ccn2C2CCCCC2)c1 +Fc1ccc2[nH]cc(CCNC3CCCCC3)c2c1 +CC(CNC(=O)C1CCCCC1)NC(=O)c1cc2cc(F)ccc2[nH]1 +C[C@H](CNC(=O)C1CCCCC1)NC(=O)c1cc2cc(F)ccc2[nH]1 +C[C@@H](CNC(=O)C1CCCCC1)NC(=O)c1cc2cc(F)ccc2[nH]1 +O=C1CN(NC(=O)c2cc3cc(F)ccc3[nH]2)C(=O)N1 +CN(Cc1cc2cc(F)ccc2[nH]1)C(=O)CCC1NC(=O)NC1=O +Cc1[nH]c2c(F)cc(F)cc2c1CCNC(=O)CN1C(=O)CNC1=O +O=C(Cn1ccc2ccc(F)cc21)NCCc1c[nH]c2ccc(F)cc12 +O=C(Cn1ccc2ccc(F)cc21)NCCc1c[nH]c2ccccc12 +O=C(Cn1ccc2ccccc21)NCCc1c[nH]c2ccc(F)cc12 +O=C(Cc1ccc(F)cc1)NCCc1c[nH]c2ccccc12 +O=C(Cc1cccc(F)c1)NCCc1c[nH]c2ccccc12 +O=C(CN1CCCc2cccc(F)c21)NCCc1c[nH]c2ccccc12 +O=C(Cc1ccccc1F)NCCc1c[nH]c2ccccc12 +O=C(Cc1ccc([N+](=O)[O-])cc1F)NCCc1c[nH]c2ccc(F)cc12 +O=C(Cc1ccc(F)cc1)NCCc1c[nH]c2ccc(F)cc12 +O=C(Cc1ccccc1)NCCc1c[nH]c2ccc(F)cc12 +CS(=O)(=O)N=c1[nH]c(CC(=O)NCCc2c[nH]c3ccc(F)cc23)cs1 +CS(=O)(=O)/N=c1\[nH]c(CC(=O)NCCc2c[nH]c3ccc(F)cc23)cs1 +CS(=O)(=O)N=c1[nH]c(CC(=O)NCCc2c[nH]c3ccccc23)cs1 +CS(=O)(=O)/N=c1/[nH]c(CC(=O)NCCc2c[nH]c3ccccc23)cs1 +O=C(CC1NC(=O)c2ccccc2NC1=O)NCCc1ccc(F)cc1 +O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)NCCc1ccc(F)cc1 +O=C(CC1NC(=O)c2ccccc2NC1=O)NCCc1cccc(F)c1 +O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)NCCc1cccc(F)c1 +CN(CCNC(=O)c1cc2cc(F)ccc2[nH]1)Cc1ccsc1 +O=C(NCc1ccsc1)c1cc2cc(F)ccc2[nH]1 +CC(CNC(=O)c1cccs1)NC(=O)c1c[nH]c2ccc(F)cc12 +C[C@@H](CNC(=O)c1cccs1)NC(=O)c1c[nH]c2ccc(F)cc12 +C[C@H](CNC(=O)c1cccs1)NC(=O)c1c[nH]c2ccc(F)cc12 +O=C(Cc1c[nH]c2ccc(F)cc12)NCc1cccs1 +O=C(Cc1cccs1)NCc1cc2cc(F)ccc2[nH]1 +CN(C)CCN(Cc1ccsc1)C(=O)c1cc2cc(F)ccc2[nH]1 +Fc1ccc2c(ccn2Cc2cccs2)c1 +CC(CNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)c1cccs1 +C[C@@H](CNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)c1cccs1 +C[C@H](CNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)c1cccs1 +CC(C)C(NC(=O)c1cc2cc(F)ccc2[nH]1)c1cccs1 +O=C(NCCc1cccs1)NCCc1c[nH]c2ccc(F)cc12 +O=C(NCC(CO)NCc1ccsc1)c1c[nH]c2ccc(F)cc12 +CC(CNC(=O)c1c[nH]c2ccc(F)cc12)NCc1ccsc1 +CN(CCNC(=O)Cc1c[nH]c2ccc(F)cc12)Cc1ccsc1 +O=C(Cc1c[nH]c2ccc(F)cc12)NCCc1cccs1 +O=C(NCC(O)CNCc1ccsc1)c1cc2cc(F)ccc2[nH]1 +CC(CNC(=O)c1cccs1)NC(=O)c1cc2cc(F)ccc2[nH]1 +C[C@@H](CNC(=O)c1cccs1)NC(=O)c1cc2cc(F)ccc2[nH]1 +C[C@H](CNC(=O)c1cccs1)NC(=O)c1cc2cc(F)ccc2[nH]1 +CC(CNC(=O)c1cc2cc(F)ccc2[nH]1)NCc1ccsc1 +CC(CNCc1ccsc1)NC(=O)c1c[nH]c2ccc(F)cc12 +C[C@H](CNCc1ccsc1)NC(=O)c1c[nH]c2ccc(F)cc12 +C[C@@H](CNCc1ccsc1)NC(=O)c1c[nH]c2ccc(F)cc12 +O=C(NCC(CO)NCc1ccsc1)c1cc2cc(F)ccc2[nH]1 +CN(Cc1cc2cc(F)ccc2[nH]1)C(=O)NCc1cccs1 +CC(CNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)c1cccs1 +C[C@@H](CNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)c1cccs1 +C[C@H](CNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)c1cccs1 +CN(CCNC(=O)c1c[nH]c2ccc(F)cc12)C(=O)c1cccs1 +Fc1ccc2c(ccn2Cc2ccsc2)c1 +O=C(NCC(O)CNCc1ccsc1)c1c[nH]c2ccc(F)cc12 +O=C(NCCc1cccs1)c1cc2cc(F)ccc2[nH]1 +CN(CC(=O)NCc1cccs1)Cc1cc2cc(F)ccc2[nH]1 +CN(Cc1cccs1)C(=O)c1cc2cc(F)ccc2[nH]1 +COC(=O)CC(NC(=O)c1c[nH]c2ccc(F)cc12)c1cccs1 +O=C(NCCc1c[nH]c2ccc(F)cc12)NCc1cccs1 +O=C(NCCc1c[nH]c2ccc(F)cc12)c1cccs1 +CC(CNCc1ccsc1)NC(=O)Cc1c[nH]c2ccc(F)cc12 +C[C@@H](CNCc1ccsc1)NC(=O)Cc1c[nH]c2ccc(F)cc12 +C[C@H](CNCc1ccsc1)NC(=O)Cc1c[nH]c2ccc(F)cc12 +CC(CNC(=O)Cc1c[nH]c2ccc(F)cc12)NCc1ccsc1 +O=C(NCc1cccs1)c1cc2cc(F)ccc2[nH]1 +CN(CCNC(=O)c1cc2cc(F)ccc2[nH]1)C(=O)c1cccs1 +CN(CCNC(=O)c1cccs1)C(=O)c1cc2cc(F)ccc2[nH]1 +O=C(c1ccsc1)c1c[nH]c2ccc(F)cc12 +CN(Cc1ccsc1)C(=O)c1cc2cc(F)ccc2[nH]1 +CN(CCNC(=O)c1c[nH]c2ccc(F)cc12)Cc1ccsc1 +O=C(Cn1ccc2cc(F)ccc21)c1cccs1 +CC(CNCc1ccsc1)NC(=O)c1cc2cc(F)ccc2[nH]1 +C[C@H](CNCc1ccsc1)NC(=O)c1cc2cc(F)ccc2[nH]1 +C[C@@H](CNCc1ccsc1)NC(=O)c1cc2cc(F)ccc2[nH]1 +O=C(O)CC(NC(=O)Cc1c[nH]c2ccc(F)cc12)c1cccs1 +CN(CCNC(=O)c1cccs1)C(=O)c1c[nH]c2ccc(F)cc12 +O=C(Cc1cccs1)NCCc1c[nH]c2ccc(F)cc12 +O=C(Cc1ccsc1)NCCc1c[nH]c2ccccc12 +CC(NC(=O)Cc1ccsc1)c1ccc(F)cc1 +O=C(Cc1ccsc1)NCCc1ccc(F)cc1 +O=C(Cc1ccsc1)NCCN1Cc2cc(F)ccc2OCC1=O +CC(NC(=O)Cc1ccsc1)c1ccccc1F +CCNC(=O)Cc1noc2c(N)cc(F)cc12 +CCNC(=O)Cn1c(N)nc2cc(F)ccc21 +CC(=O)NCCn1c(N)nc2cc(F)ccc21 +Nc1n[nH]cc1-c1cc2[nH]ccc2cc1F +NC1CCCCCC1c1c[nH]c2ccc(F)cc12 +Nc1ccc(-c2cc3cc(F)ccc3[nH]2)cn1 +Nc1cc(-c2c[nH]c3ccc(F)cc23)on1 +Nc1cc(-c2c[nH]c3ccc(F)cc23)n[nH]1 +Nc1cc(-c2cc3[nH]ccc3cc2F)[nH]n1 +Nc1cc(-c2cc3cc(F)ccc3[nH]2)[nH]n1 +Nc1cn[nH]c1-c1c[nH]c2ccc(F)cc12 +Nc1ccnc(-c2cc3cc(F)ccc3[nH]2)c1 +Nc1ccsc1-c1cc2cc(F)ccc2[nH]1 +Nc1cc(-c2cc3[nH]ccc3cc2F)no1 +Nc1ccc(-c2cc3cc(F)ccc3[nH]2)nc1 +Nc1nc(-c2c[nH]c3ccc(F)cc23)cs1 +Nc1cc(-c2cc3[nH]ccc3cc2F)on1 +Nc1cc(-c2cc3[nH]ccc3cc2F)n[nH]1 +Nc1cc(-c2cc3cc(F)ccc3[nH]2)no1 +Nc1nsc(-c2cc3cc(F)ccc3[nH]2)n1 +Nc1ccc(-c2c[nH]c3ccc(F)cc23)nc1 +Nc1cc(-c2c[nH]c3ccc(F)cc23)[nH]n1 +Nc1cc(-c2c[nH]c3ccc(F)cc23)no1 +Nc1nc(-c2c[nH]c3ccc(F)cc23)co1 +Nc1cc(-c2cc3cc(F)ccc3[nH]2)on1 +Nc1ccnc(-c2c[nH]c3ccc(F)cc23)c1 +Nc1cc(-c2cc3cc(F)ccc3[nH]2)n[nH]1 +NC1CCSCC1c1c[nH]c2ccc(F)cc12 +Nc1[nH]ncc1-c1cc2[nH]ccc2cc1F +Nc1oncc1-c1cc2[nH]ccc2cc1F +Nc1c(-c2cc3cc(F)ccc3[nH]2)o[nH]c1=O +Nc1cn[nH]c1-c1cc2cc(F)ccc2[nH]1 +O=C(Cn1cccn1)NCCc1c[nH]c2ccc(F)cc12 +CCNC(=O)Cc1n[nH]c(=O)c2ccccc12 +O=C(Cc1n[nH]c(=O)c2ccccc12)NCCc1ccccc1F +O=C(Cc1n[nH]c(=O)c2ccccc12)NCCc1ccc(F)cc1 +O=C(Cc1n[nH]c(=O)c2ccccc12)NCCc1c[nH]c2ccccc12 +CC(NC(=O)Cn1cnnn1)c1ccc(F)cc1 +CCNC(=O)Cn1nnnc1N1CCC=C(F)C1 +O=C(Cn1cnnn1)NCCc1ccc(F)cc1 +Fc1ccc2[nH]cc(Cc3nnn[nH]3)c2c1 +Fc1ccc2c(ccn2Cc2nnn[nH]2)c1 +CN(Cc1cc2cc(F)ccc2[nH]1)C(=O)Cn1cnnn1 +CC(C(=O)NCCc1c[nH]c2ccc(F)cc12)n1cnnn1 +C[C@@H](C(=O)NCCc1c[nH]c2ccc(F)cc12)n1cnnn1 +O=C(CCCn1cnnn1)NCCc1c[nH]c2ccc(F)cc12 +O=C(CCn1cnnn1)NCCc1c[nH]c2ccc(F)cc12 +CCC(C)C(C(=O)NCCc1c[nH]c2ccc(F)cc12)n1cnnn1 +CC[C@H](C)[C@@H](C(=O)NCCc1c[nH]c2ccc(F)cc12)n1cnnn1 +O=C(CCn1cnnn1)NCc1cc2cc(F)ccc2[nH]1 +CN(Cc1cc2cc(F)ccc2[nH]1)C(=O)CCCn1cnnn1 +O=C(Cn1cnnn1)NCCc1c[nH]c2ccc(Cl)cc12 +O=C(Cc1cscn1)NCCc1ccc(F)cc1 +CC(NC(=O)NCCc1c[nH]c2ccc(F)cc12)c1nccs1 +CN(CCN(C)C(=O)c1c[nH]c2ccc(F)cc12)Cc1cscn1 +CN(CCNC(=O)Cc1c[nH]c2ccc(F)cc12)Cc1cscn1 +CN(CCNC(=O)c1c[nH]c2ccc(F)cc12)C(=O)c1cscn1 +CC(CNCc1cscn1)CNC(=O)c1cc2cc(F)ccc2[nH]1 +CC(CNCc1cscn1)CNC(=O)c1c[nH]c2ccc(F)cc12 +CN(CCN(C)C(=O)c1cc2cc(F)ccc2[nH]1)Cc1cscn1 +Fc1ccc2c(ccn2Cc2cncs2)c1 +CC(CN(C)C(=O)c1cc2cc(F)ccc2[nH]1)NCc1cscn1 +O=C(NCC(CO)NCc1cscn1)c1cc2cc(F)ccc2[nH]1 +CC(CNC(=O)NCCc1c[nH]c2ccc(F)cc12)c1nccs1 +CC(NCc1cscn1)C(C)NC(=O)c1cc2cc(F)ccc2[nH]1 +CN(CCNC(=O)c1cscn1)C(=O)c1c[nH]c2ccc(F)cc12 +CC(CNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)c1cscn1 +C[C@@H](CNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)c1cscn1 +C[C@H](CNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)c1cscn1 +CC(CNCc1cscn1)N(C)C(=O)c1cc2cc(F)ccc2[nH]1 +CCC(CNC(=O)c1c[nH]c2ccc(F)cc12)NCc1cscn1 +O=C(NCC(O)CNCc1cscn1)c1cc2cc(F)ccc2[nH]1 +O=C(Nc1nccs1)c1cc2cc(F)ccc2[nH]1 +CC(CNC(=O)c1c[nH]c2ccc(F)cc12)NCc1cscn1 +CC(CNC(=O)c1cscn1)NC(=O)c1c[nH]c2ccc(F)cc12 +C[C@@H](CNC(=O)c1cscn1)NC(=O)c1c[nH]c2ccc(F)cc12 +C[C@H](CNC(=O)c1cscn1)NC(=O)c1c[nH]c2ccc(F)cc12 +CN(CCNC(=O)c1cscn1)C(=O)c1cc2cc(F)ccc2[nH]1 +CN(CCNC(=O)c1cc2cc(F)ccc2[nH]1)C(=O)c1cscn1 +CC(CNCc1cscn1)NC(=O)c1c[nH]c2ccc(F)cc12 +C[C@@H](CNCc1cscn1)NC(=O)c1c[nH]c2ccc(F)cc12 +C[C@H](CNCc1cscn1)NC(=O)c1c[nH]c2ccc(F)cc12 +O=C(NCCc1c[nH]c2ccc(F)cc12)c1cscn1 +CC(CCNC(=O)c1c[nH]c2ccc(F)cc12)NCc1cscn1 +C[C@@H](CCNC(=O)c1c[nH]c2ccc(F)cc12)NCc1cscn1 +Fc1ccc2c(ccn2Cc2nccs2)c1 +CC(CNC(=O)c1cc2cc(F)ccc2[nH]1)N(C)Cc1cscn1 +CC(NCc1cscn1)C(C)NC(=O)c1c[nH]c2ccc(F)cc12 +O=C(NCCc1c[nH]c2ccc(F)cc12)Nc1nccs1 +CC(CN(C)Cc1cscn1)NC(=O)c1cc2cc(F)ccc2[nH]1 +O=C(Cc1c[nH]c2ccc(F)cc12)Nc1nccs1 +O=C(NCC(O)CNCc1cscn1)c1c[nH]c2ccc(F)cc12 +CC(CNC(=O)c1c[nH]c2ccc(F)cc12)N(C)Cc1cscn1 +CC(CNCc1cscn1)NC(=O)c1cc2cc(F)ccc2[nH]1 +C[C@@H](CNCc1cscn1)NC(=O)c1cc2cc(F)ccc2[nH]1 +C[C@H](CNCc1cscn1)NC(=O)c1cc2cc(F)ccc2[nH]1 +CC(CN(C)Cc1cscn1)NC(=O)c1c[nH]c2ccc(F)cc12 +CC(CN(C)C(=O)c1c[nH]c2ccc(F)cc12)NCc1cscn1 +CC(CNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)c1cscn1 +C[C@H](CNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)c1cscn1 +C[C@@H](CNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)c1cscn1 +CC(CCNC(=O)c1cc2cc(F)ccc2[nH]1)NCc1cscn1 +C[C@@H](CCNC(=O)c1cc2cc(F)ccc2[nH]1)NCc1cscn1 +CCC(CNC(=O)c1cc2cc(F)ccc2[nH]1)NCc1cscn1 +CN(CCNC(=O)c1cc2cc(F)ccc2[nH]1)Cc1cscn1 +CC(CNCc1cscn1)NC(=O)Cc1c[nH]c2ccc(F)cc12 +C[C@@H](CNCc1cscn1)NC(=O)Cc1c[nH]c2ccc(F)cc12 +C[C@H](CNCc1cscn1)NC(=O)Cc1c[nH]c2ccc(F)cc12 +CCN(CCNC(=O)c1c[nH]c2ccc(F)cc12)Cc1cscn1 +CC(CNC(=O)c1cc2cc(F)ccc2[nH]1)NCc1cscn1 +CC(CNC(=O)Cc1c[nH]c2ccc(F)cc12)NCc1cscn1 +CC(CNCc1cscn1)N(C)C(=O)c1c[nH]c2ccc(F)cc12 +CC(CNC(=O)c1cscn1)NC(=O)c1cc2cc(F)ccc2[nH]1 +C[C@H](CNC(=O)c1cscn1)NC(=O)c1cc2cc(F)ccc2[nH]1 +C[C@@H](CNC(=O)c1cscn1)NC(=O)c1cc2cc(F)ccc2[nH]1 +Fc1ccc2c(ccn2Cc2cscn2)c1 +CCN(CCNC(=O)c1cc2cc(F)ccc2[nH]1)Cc1cscn1 +CN(CCNC(=O)c1c[nH]c2ccc(F)cc12)Cc1cscn1 +O=C(NCC(CO)NCc1cscn1)c1c[nH]c2ccc(F)cc12 +CS(=O)(=O)Nc1nc(CC(=O)NCCc2c[nH]c3ccc(F)cc23)cs1 +CS(=O)(=O)Nc1nc(CC(=O)NCCc2c[nH]c3ccccc23)cs1 +Cc1nc(CC(=O)NCCc2c[nH]c3ccc(F)cc23)cs1 +Cc1nc(CC(=O)NCCc2c[nH]c3ccccc23)cs1 +O=C(Cc1csc(-n2cccc2)n1)NCCc1c[nH]c2ccc(F)cc12 +O=C(Cc1csc(-n2cccc2)n1)NCCc1c[nH]c2ccccc12 +O=C(Cc1csc(-c2cccs2)n1)NCCc1c[nH]c2ccc(F)cc12 +O=C(Cc1csc(-c2cccs2)n1)NCCc1c[nH]c2ccccc12 +O=C(Cc1csc(-c2ccco2)n1)NCCc1c[nH]c2ccccc12 +CCOC(=O)Nc1nc(CC(=O)NCCc2c[nH]c3ccccc23)cs1 +CCSc1nc(CC(=O)NCCc2c[nH]c3ccccc23)cs1 +O=C(Cc1csc(-c2ccsc2)n1)NCCc1c[nH]c2ccccc12 +COC(=O)Nc1nc(CC(=O)NCCc2c[nH]c3ccccc23)cs1 +COC1(CC(=O)NCCc2c[nH]c3ccc(F)cc23)CCC1 +COC1(CC(=O)NCCc2c[nH]c3ccccc23)CCC1 +O=C(CC1CCC1)NCCc1ccc(F)cc1 +CC(C)C(CNC(=O)C1CCC1)NC(=O)c1cc2cc(F)ccc2[nH]1 +CC(CCNC(=O)Cc1c[nH]c2ccc(F)cc12)NC(=O)C1CCC1 +C[C@@H](CCNC(=O)Cc1c[nH]c2ccc(F)cc12)NC(=O)C1CCC1 +CCC(CNC(=O)C1CCC1)NC(=O)c1cc2cc(F)ccc2[nH]1 +CN(CC(O)CNC(=O)c1cc2cc(F)ccc2[nH]1)C(=O)C1CCC1 +CC(CN(C)C(=O)C1CCC1)NC(=O)Cc1c[nH]c2ccc(F)cc12 +O=C(NCCN(CCO)C(=O)C1CCC1)c1cc2cc(F)ccc2[nH]1 +CC(CNC(=O)C1CCC1)NC(=O)c1cc2cc(F)ccc2[nH]1 +C[C@H](CNC(=O)C1CCC1)NC(=O)c1cc2cc(F)ccc2[nH]1 +C[C@@H](CNC(=O)C1CCC1)NC(=O)c1cc2cc(F)ccc2[nH]1 +CCCN(CCNC(=O)c1c[nH]c2ccc(F)cc12)C(=O)C1CCC1 +CCCN(CCNC(=O)C1CCC1)C(=O)c1cc2cc(F)ccc2[nH]1 +CN(CC(O)CNC(=O)C1CCC1)C(=O)c1cc2cc(F)ccc2[nH]1 +CN(CCNC(=O)c1cc2cc(F)ccc2[nH]1)C(=O)C1CCC1 +CC(CN(C)C(=O)Cc1c[nH]c2ccc(F)cc12)NC(=O)C1CCC1 +CC(CNC(=O)C1CCC1)N(C)C(=O)c1c[nH]c2ccc(F)cc12 +CN(CCN(C)C(=O)C1CCC1)C(=O)c1cc2cc(F)ccc2[nH]1 +O=C(NCCN(CCO)C(=O)c1cc2cc(F)ccc2[nH]1)C1CCC1 +CC(C)C(CNC(=O)C1CCC1)NC(=O)c1c[nH]c2ccc(F)cc12 +CCC(CNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)C1CCC1 +CCCN(CCNC(=O)C1CCC1)C(=O)c1c[nH]c2ccc(F)cc12 +CN(C(=O)Cc1c[nH]c2ccc(F)cc12)C1CCC1 +CC(CNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)C1CCC1 +C[C@H](CNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)C1CCC1 +C[C@@H](CNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)C1CCC1 +O=C(NC(CO)CNC(=O)C1CCC1)c1cc2cc(F)ccc2[nH]1 +CC(CCNC(=O)C1CCC1)NC(=O)Cc1c[nH]c2ccc(F)cc12 +C[C@@H](CCNC(=O)C1CCC1)NC(=O)Cc1c[nH]c2ccc(F)cc12 +CC(CN(C)C(=O)c1c[nH]c2ccc(F)cc12)NC(=O)C1CCC1 +CC(NC(=O)Cc1c[nH]c2ccc(F)cc12)C(C)NC(=O)C1CCC1 +O=C(NC(CO)CNC(=O)C1CCC1)c1c[nH]c2ccc(F)cc12 +CCN(CCNC(=O)C1CCC1)C(=O)c1cc2cc(F)ccc2[nH]1 +O=C(Cc1c[nH]c2ccc(F)cc12)NC(CO)CNC(=O)C1CCC1 +CC(CN(C)C(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)C1CCC1 +CCC(CNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)C1CCC1 +CCN(CCNC(=O)Cc1c[nH]c2ccc(F)cc12)C(=O)C1CCC1 +CCN(CCNC(=O)C1CCC1)C(=O)Cc1c[nH]c2ccc(F)cc12 +CN(CC(=O)c1c[nH]c2ccc(F)cc12)C1CCC1 +CC(NC(=O)c1c[nH]c2ccc(F)cc12)C(C)NC(=O)C1CCC1 +CCN(CCNC(=O)c1cc2cc(F)ccc2[nH]1)C(=O)C1CCC1 +CN(CCNC(=O)C1CCC1)C(=O)c1cc2cc(F)ccc2[nH]1 +O=C(NCC(CO)NC(=O)C1CCC1)c1cc2cc(F)ccc2[nH]1 +CN(CCN(C)C(=O)C1CCC1)C(=O)c1c[nH]c2ccc(F)cc12 +CN(CCCN(C)C(=O)C1CCC1)C(=O)c1c[nH]c2ccc(F)cc12 +CC(CN(C)C(=O)C1CCC1)NC(=O)c1c[nH]c2ccc(F)cc12 +CC(CCNC(=O)C1CCC1)NC(=O)c1c[nH]c2ccc(F)cc12 +C[C@@H](CCNC(=O)C1CCC1)NC(=O)c1c[nH]c2ccc(F)cc12 +CC(CCNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)C1CCC1 +C[C@@H](CCNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)C1CCC1 +CC(CNC(=O)C1CCC1)NC(=O)Cc1c[nH]c2ccc(F)cc12 +C[C@@H](CNC(=O)C1CCC1)NC(=O)Cc1c[nH]c2ccc(F)cc12 +C[C@H](CNC(=O)C1CCC1)NC(=O)Cc1c[nH]c2ccc(F)cc12 +CN(CC(O)CNC(=O)c1c[nH]c2ccc(F)cc12)C(=O)C1CCC1 +O=C(NCCN(CCO)C(=O)c1c[nH]c2ccc(F)cc12)C1CCC1 +CC(C)C(CNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)C1CCC1 +CN(CCNC(=O)C1CCC1)C(=O)c1c[nH]c2ccc(F)cc12 +CN(CCNC(=O)Cc1c[nH]c2ccc(F)cc12)C(=O)C1CCC1 +Fc1ccc2[nH]c(CNC3CCC3)cc2c1 +CC(C)C(CNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)C1CCC1 +CC(CCNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)C1CCC1 +C[C@@H](CCNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)C1CCC1 +CC(CNC(=O)c1c[nH]c2ccc(F)cc12)CNC(=O)C1CCC1 +CCN(C(=O)C1CCC1)C(C)CNC(=O)c1c[nH]c2ccc(F)cc12 +CCN(C(=O)C1CCC1)[C@H](C)CNC(=O)c1c[nH]c2ccc(F)cc12 +CN(CCNC(=O)C1CCC1)C(=O)Cc1c[nH]c2ccc(F)cc12 +CC(CC(C)NC(=O)C1CCC1)NC(=O)c1c[nH]c2ccc(F)cc12 +CC(CNC(=O)Cc1c[nH]c2ccc(F)cc12)NC(=O)C1CCC1 +C[C@@H](CNC(=O)Cc1c[nH]c2ccc(F)cc12)NC(=O)C1CCC1 +C[C@H](CNC(=O)Cc1c[nH]c2ccc(F)cc12)NC(=O)C1CCC1 +CCC(CNC(=O)C1CCC1)NC(=O)c1c[nH]c2ccc(F)cc12 +CN(C(=O)c1cc2cc(F)ccc2[nH]1)C1CCC1 +CC(CNC(=O)c1c[nH]c2ccc(F)cc12)N(C)C(=O)C1CCC1 +CCN(C(=O)c1c[nH]c2ccc(F)cc12)C(C)CNC(=O)C1CCC1 +CCN(C(=O)c1c[nH]c2ccc(F)cc12)[C@H](C)CNC(=O)C1CCC1 +CC(CC(C)NC(=O)C1CCC1)NC(=O)c1cc2cc(F)ccc2[nH]1 +O=C(NCC(O)CNC(=O)C1CCC1)c1cc2cc(F)ccc2[nH]1 +CCC(CNC(=O)Cc1c[nH]c2ccc(F)cc12)NC(=O)C1CCC1 +CN(CCCN(C)C(=O)C1CCC1)C(=O)c1cc2cc(F)ccc2[nH]1 +O=C(c1c[nH]c2ccc(F)cc12)C1CCC1 +CCN(C(=O)C1CCC1)C(C)CNC(=O)c1cc2cc(F)ccc2[nH]1 +CCN(C(=O)C1CCC1)[C@H](C)CNC(=O)c1cc2cc(F)ccc2[nH]1 +O=C(Cc1c[nH]c2ccc(F)cc12)NCC(CO)NC(=O)C1CCC1 +CC(CCNC(=O)C1CCC1)NC(=O)c1cc2cc(F)ccc2[nH]1 +C[C@@H](CCNC(=O)C1CCC1)NC(=O)c1cc2cc(F)ccc2[nH]1 +CC(CNC(=O)Cc1c[nH]c2ccc(F)cc12)N(C)C(=O)C1CCC1 +CC(CNC(=O)c1cc2cc(F)ccc2[nH]1)CNC(=O)C1CCC1 +CC(CN(C)C(=O)C1CCC1)NC(=O)c1cc2cc(F)ccc2[nH]1 +CC(NC(=O)c1cc2cc(F)ccc2[nH]1)C(C)NC(=O)C1CCC1 +CN(CC(O)CNC(=O)C1CCC1)C(=O)c1c[nH]c2ccc(F)cc12 +CCCN(CCNC(=O)c1cc2cc(F)ccc2[nH]1)C(=O)C1CCC1 +CN(CCN(C)C(=O)C1CCC1)C(=O)Cc1c[nH]c2ccc(F)cc12 +CN(C(=O)NCCc1c[nH]c2ccc(F)cc12)C1CCC1 +O=C(NCCN(CCO)C(=O)C1CCC1)c1c[nH]c2ccc(F)cc12 +O=C(NCCc1c[nH]c2ccc(F)cc12)C1CCC1 +CC(CNC(=O)C1CCC1)N(C)C(=O)c1cc2cc(F)ccc2[nH]1 +NC(c1c[nH]c2ccc(F)cc12)C1CCC1 +CC(CNC(=O)C1CCC1)N(C)C(=O)Cc1c[nH]c2ccc(F)cc12 +Fc1ccc2[nH]cc(CNC3CCC3)c2c1 +O=C(NCC(CO)NC(=O)C1CCC1)c1c[nH]c2ccc(F)cc12 +CC(CNC(=O)Cc1c[nH]c2ccc(F)cc12)CNC(=O)C1CCC1 +O=C(NCC(O)CNC(=O)C1CCC1)c1c[nH]c2ccc(F)cc12 +CCN(CCNC(=O)c1c[nH]c2ccc(F)cc12)C(=O)C1CCC1 +CN(CCNC(=O)c1c[nH]c2ccc(F)cc12)C(=O)C1CCC1 +CCC(CNC(=O)C1CCC1)NC(=O)Cc1c[nH]c2ccc(F)cc12 +CCN(C(=O)c1cc2cc(F)ccc2[nH]1)C(C)CNC(=O)C1CCC1 +CCN(C(=O)c1cc2cc(F)ccc2[nH]1)[C@H](C)CNC(=O)C1CCC1 +CCN(CCNC(=O)C1CCC1)C(=O)c1c[nH]c2ccc(F)cc12 +O=C(Cc1c[nH]c2ccc(F)cc12)NCC(O)CNC(=O)C1CCC1 +CC(CNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)C1CCC1 +C[C@@H](CNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)C1CCC1 +C[C@H](CNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)C1CCC1 +CC(CNC(=O)c1cc2cc(F)ccc2[nH]1)N(C)C(=O)C1CCC1 +CC(CNC(=O)C1CCC1)NC(=O)c1c[nH]c2ccc(F)cc12 +C[C@@H](CNC(=O)C1CCC1)NC(=O)c1c[nH]c2ccc(F)cc12 +C[C@H](CNC(=O)C1CCC1)NC(=O)c1c[nH]c2ccc(F)cc12 +O=C(Cn1nc2c(cc1=O)CCCC2)NCCc1c[nH]c2ccccc12 +O=C(Cn1nc2c(cc1=O)CCCC2)NCCc1cccc(F)c1 +O=C(Cc1c[nH]c2ccccc12)NCCc1c[nH]c2ccc(F)cc12 +COCCN1CCN(CC(=O)NCCc2c[nH]c3ccccc23)CC1 +O=C(CC1CNCCO1)NCCc1ccc(F)cc1 +O=C(NCCc1c[nH]c2ccc(F)cc12)NCC1CNCCO1 +O=C(NCC1CNCCO1)c1cc2cc(F)ccc2[nH]1 +O=C(NCCc1c[nH]c2ccc(F)cc12)N1CCOCC1 +Fc1ccc2[nH]c(CN3CCOCC3)cc2c1 +O=C(c1cc2cc(F)ccc2[nH]1)N1CCOCC1 +CN(Cc1cc2cc(F)ccc2[nH]1)C(=O)C1CNCCO1 +O=C(NCCCN1CCOCC1)c1cc2cc(F)ccc2[nH]1 +O=C(Cc1c[nH]c2ccc(F)cc12)N1CCOCC1 +O=C(Cc1c[nH]c2ccc(F)cc12)NCC1CNCCO1 +CC(CCC(=O)N(C)Cc1cc2cc(F)ccc2[nH]1)N1CCOCC1 +CN(CC(=O)N1CCOCC1)Cc1cc2cc(F)ccc2[nH]1 +O=C(CN1CCOCC1)c1c[nH]c2ccc(F)cc12 +CN(Cc1cc2cc(F)ccc2[nH]1)C(=O)NC(C)(C)CN1CCOCC1 +Cc1[nH]c2c(F)cc(F)cc2c1CCNC(=O)CC1CNCCO1 +O=C(Cn1cccn1)NCCc1ccc(F)cc1 +CC(NC(=O)Cn1cccn1)c1cncc(F)c1 +C[C@@H](NC(=O)Cn1cccn1)c1cncc(F)c1 +C[C@H](NC(=O)Cn1cccn1)c1cncc(F)c1 +O=C(Cn1cccn1)NCCC1(F)CCC1 +CCN(C(=O)Cn1cccn1)c1ccc(F)cc1 +CCN(C(=O)Cn1cccn1)c1cccc(F)c1 +CC(NC(=O)Cn1cccn1)C1CCC(F)CC1 +CCN(C(=O)Cn1cccn1)c1ccccc1F +O=C(Cn1cccn1)NCCc1cccc(F)c1 +O=C(Cn1cccn1)NCCc1nc2cc(F)ccc2[nH]1 +O=C(Cn1cccn1)NCCc1c[nH]c2cc(F)ccc12 +CC(NC(=O)Cn1cccn1)c1ccc(F)c2ccccc12 +CC(NC(=O)Cn1cccn1)c1ncccc1F +C[C@@H](NC(=O)Cn1cccn1)c1ncccc1F +O=C(Cn1cccn1)NCCc1ccccc1F +CC(NC(=O)Cn1cccn1)c1ccc(F)cc1 +C[C@@H](NC(=O)Cn1cccn1)c1ccc(F)cc1 +O=C(Cn1cccn1)NCCc1c[nH]c2ccccc12 +O=C(Cn1cc([N+](=O)[O-])cn1)NCCc1c[nH]c2ccccc12 +COc1cccc2[nH]cc(CCNC(=O)Cn3cccn3)c12 +Cc1cccc2[nH]cc(CCNC(=O)Cn3cccn3)c12 +O=C(Cn1ccc([N+](=O)[O-])n1)NCCc1c[nH]c2ccccc12 +Cc1ccc2c(CCNC(=O)Cn3cccn3)c[nH]c2c1 +O=C(Cn1ccc(C(F)(F)F)n1)NCCc1c[nH]c2ccccc12 +Cc1cccc2c(CCNC(=O)Cn3cccn3)c[nH]c12 +Cc1ccc2[nH]cc(CCNC(=O)Cn3cccn3)c2c1 +O=C(Cn1cccn1)NCCc1c[nH]c2cc(Cl)ccc12 +O=C(Cn1cccn1)NCCc1c[nH]c2ccc(Cl)cc12 +COc1ccc2[nH]cc(CCNC(=O)Cn3cccn3)c2c1 +CCc1cccc2c(CCNC(=O)Cn3cccn3)c[nH]c12 +O=C(Cn1cccn1)NCCc1c[nH]c2cccc(Br)c12 +Cn1cc(CCNC(=O)Cn2cccn2)c2ccccc21 +O=C(Cn1cc(I)cn1)NCCc1c[nH]c2ccccc12 +O=C(Cn1cccn1)NCCc1c(C(F)(F)F)[nH]c2ccccc12 +O=C(Cn1cccn1)NCCc1c[nH]c2c(Cl)cccc12 +CC(CNC(=O)c1cc[nH]n1)CNC(=O)c1cc2cc(F)ccc2[nH]1 +CCC(CNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)c1cc[nH]n1 +CCC(CNC(=O)c1cc[nH]n1)NC(=O)c1cc2cc(F)ccc2[nH]1 +CN(CCN(C)C(=O)c1c[nH]c2ccc(F)cc12)C(=O)c1cn[nH]c1 +CN(CCN(C)C(=O)c1cc2cc(F)ccc2[nH]1)C(=O)c1cn[nH]c1 +CN(Cc1cc2cc(F)ccc2[nH]1)C(=O)CCCc1cn[nH]c1 +O=C(NCC(CO)NC(=O)c1cc2cc(F)ccc2[nH]1)c1cn[nH]c1 +O=C(NCC(O)CNC(=O)c1c[nH]c2ccc(F)cc12)c1cc[nH]n1 +CC(CCNC(=O)c1cc[nH]n1)NC(=O)c1c[nH]c2ccc(F)cc12 +C[C@@H](CCNC(=O)c1cc[nH]n1)NC(=O)c1c[nH]c2ccc(F)cc12 +CN(CCNC(=O)c1cc2cc(F)ccc2[nH]1)C(=O)c1cn[nH]c1 +CN(CCN(C)C(=O)c1cc2cc(F)ccc2[nH]1)C(=O)c1cc[nH]n1 +Fc1ccc2c(ccn2Cc2ccn[nH]2)c1 +CC(NC(=O)c1cn[nH]c1)C(C)NC(=O)c1cc2cc(F)ccc2[nH]1 +CCN(CCn1cccn1)C(=O)c1cc2cc(F)ccc2[nH]1 +CN(CCNC(=O)Cn1cccn1)C(=O)c1cc2cc(F)ccc2[nH]1 +O=C(NCCc1c[nH]c2ccc(F)cc12)c1cn[nH]c1 +CCC(CNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)c1cn[nH]c1 +CN(CCNC(=O)c1cn[nH]c1)C(=O)c1c[nH]c2ccc(F)cc12 +CN(CCNC(=O)c1cc[nH]n1)C(=O)c1cc2cc(F)ccc2[nH]1 +CC(CN(C)C(=O)c1c[nH]c2ccc(F)cc12)NC(=O)c1cc[nH]n1 +CC(CNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)Cn1cccn1 +C[C@@H](CNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)Cn1cccn1 +C[C@H](CNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)Cn1cccn1 +O=C(NC(CO)CNC(=O)c1cc2cc(F)ccc2[nH]1)c1cn[nH]c1 +CC(CNC(=O)c1cn[nH]c1)NC(=O)Cc1c[nH]c2ccc(F)cc12 +C[C@H](CNC(=O)c1cn[nH]c1)NC(=O)Cc1c[nH]c2ccc(F)cc12 +C[C@@H](CNC(=O)c1cn[nH]c1)NC(=O)Cc1c[nH]c2ccc(F)cc12 +CCN(CCNC(=O)c1c[nH]c2ccc(F)cc12)C(=O)c1cn[nH]c1 +O=C(NCCc1c[nH]c2ccc(F)cc12)c1cc[nH]n1 +CC(CNC(=O)c1cc2cc(F)ccc2[nH]1)N(C)C(=O)c1cc[nH]n1 +CCN(CCNC(=O)c1cc[nH]n1)C(=O)c1cc2cc(F)ccc2[nH]1 +CC(CNC(=O)c1cn[nH]c1)N(C)C(=O)c1cc2cc(F)ccc2[nH]1 +CCC(CNC(=O)c1cn[nH]c1)NC(=O)c1c[nH]c2ccc(F)cc12 +CC(CN(C)C(=O)c1cn[nH]c1)NC(=O)c1c[nH]c2ccc(F)cc12 +CC(CN(C)C(=O)c1cn[nH]c1)NC(=O)c1cc2cc(F)ccc2[nH]1 +CCN(CCNC(=O)c1cc2cc(F)ccc2[nH]1)C(=O)c1cn[nH]c1 +CN(CCNC(=O)c1c[nH]c2ccc(F)cc12)C(=O)c1cn[nH]c1 +CN(CCNC(=O)c1cc2cc(F)ccc2[nH]1)C(=O)Cn1cccn1 +O=C(NCC(O)CNC(=O)c1cc2cc(F)ccc2[nH]1)c1cn[nH]c1 +CC(CCNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)c1cc[nH]n1 +C[C@@H](CCNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)c1cc[nH]n1 +CC(CN(C)C(=O)c1cc[nH]n1)NC(=O)c1cc2cc(F)ccc2[nH]1 +CCC(CNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)c1cc[nH]n1 +CC(CNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)c1cc[nH]n1 +C[C@H](CNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)c1cc[nH]n1 +C[C@@H](CNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)c1cc[nH]n1 +CCC(CNC(=O)c1cc[nH]n1)NC(=O)c1c[nH]c2ccc(F)cc12 +CCC(CNC(=O)c1cn[nH]c1)NC(=O)c1cc2cc(F)ccc2[nH]1 +O=C(NC(CO)CNC(=O)c1cc2cc(F)ccc2[nH]1)c1cc[nH]n1 +CC(CNC(=O)c1c[nH]c2ccc(F)cc12)N(C)C(=O)c1cn[nH]c1 +CN(CCNC(=O)c1cn[nH]c1)C(=O)c1cc2cc(F)ccc2[nH]1 +CC(CN(C)C(=O)c1cc[nH]n1)NC(=O)c1c[nH]c2ccc(F)cc12 +CC(CNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)c1cc[nH]n1 +C[C@@H](CNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)c1cc[nH]n1 +C[C@H](CNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)c1cc[nH]n1 +CN(CCNC(=O)c1c[nH]c2ccc(F)cc12)C(=O)Cn1cccn1 +CC(CNC(=O)c1cn[nH]c1)NC(=O)c1cc2cc(F)ccc2[nH]1 +C[C@@H](CNC(=O)c1cn[nH]c1)NC(=O)c1cc2cc(F)ccc2[nH]1 +C[C@H](CNC(=O)c1cn[nH]c1)NC(=O)c1cc2cc(F)ccc2[nH]1 +CC(CNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)c1cn[nH]c1 +C[C@@H](CNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)c1cn[nH]c1 +C[C@H](CNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)c1cn[nH]c1 +CC(CNC(=O)c1cc[nH]n1)CNC(=O)c1c[nH]c2ccc(F)cc12 +CC(CNC(=O)c1cc[nH]n1)NC(=O)Cc1c[nH]c2ccc(F)cc12 +C[C@H](CNC(=O)c1cc[nH]n1)NC(=O)Cc1c[nH]c2ccc(F)cc12 +C[C@@H](CNC(=O)c1cc[nH]n1)NC(=O)Cc1c[nH]c2ccc(F)cc12 +CC(CNC(=O)c1cc[nH]n1)NC(=O)c1cc2cc(F)ccc2[nH]1 +C[C@H](CNC(=O)c1cc[nH]n1)NC(=O)c1cc2cc(F)ccc2[nH]1 +C[C@@H](CNC(=O)c1cc[nH]n1)NC(=O)c1cc2cc(F)ccc2[nH]1 +CCN(CCNC(=O)c1cc2cc(F)ccc2[nH]1)C(=O)c1cc[nH]n1 +CN(CCN(C)C(=O)c1c[nH]c2ccc(F)cc12)C(=O)c1cc[nH]n1 +CN(CCNC(=O)Cc1c[nH]c2ccc(F)cc12)C(=O)c1cn[nH]c1 +CC(CNC(=O)Cc1c[nH]c2ccc(F)cc12)NC(=O)c1cn[nH]c1 +C[C@H](CNC(=O)Cc1c[nH]c2ccc(F)cc12)NC(=O)c1cn[nH]c1 +C[C@@H](CNC(=O)Cc1c[nH]c2ccc(F)cc12)NC(=O)c1cn[nH]c1 +CC(CNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)Cn1cccn1 +C[C@H](CNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)Cn1cccn1 +C[C@@H](CNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)Cn1cccn1 +CC(NC(=O)c1cc[nH]n1)C(C)NC(=O)c1cc2cc(F)ccc2[nH]1 +CCN(CCNC(=O)c1cn[nH]c1)C(=O)c1c[nH]c2ccc(F)cc12 +CC(CN(C)C(=O)c1c[nH]c2ccc(F)cc12)NC(=O)c1cn[nH]c1 +CC(CNC(=O)c1cc[nH]n1)N(C)C(=O)c1c[nH]c2ccc(F)cc12 +CN(CCNC(=O)c1cc2cc(F)ccc2[nH]1)C(=O)c1cc[nH]n1 +CC(CCNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)c1cc[nH]n1 +C[C@@H](CCNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)c1cc[nH]n1 +CC(CCNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)c1cn[nH]c1 +C[C@@H](CCNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)c1cn[nH]c1 +CC(CNC(=O)c1cc2cc(F)ccc2[nH]1)N(C)C(=O)c1cn[nH]c1 +CC(CNC(=O)c1cc[nH]n1)NC(=O)c1c[nH]c2ccc(F)cc12 +C[C@@H](CNC(=O)c1cc[nH]n1)NC(=O)c1c[nH]c2ccc(F)cc12 +C[C@H](CNC(=O)c1cc[nH]n1)NC(=O)c1c[nH]c2ccc(F)cc12 +CC(NC(=O)c1cn[nH]c1)C(C)NC(=O)c1c[nH]c2ccc(F)cc12 +CC(CN(C)C(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)c1cn[nH]c1 +CC(CCNC(=O)c1cn[nH]c1)NC(=O)c1cc2cc(F)ccc2[nH]1 +C[C@@H](CCNC(=O)c1cn[nH]c1)NC(=O)c1cc2cc(F)ccc2[nH]1 +CC(CCNC(=O)c1cc[nH]n1)NC(=O)c1cc2cc(F)ccc2[nH]1 +C[C@@H](CCNC(=O)c1cc[nH]n1)NC(=O)c1cc2cc(F)ccc2[nH]1 +CC(CNC(=O)c1cn[nH]c1)NC(=O)c1c[nH]c2ccc(F)cc12 +C[C@H](CNC(=O)c1cn[nH]c1)NC(=O)c1c[nH]c2ccc(F)cc12 +C[C@@H](CNC(=O)c1cn[nH]c1)NC(=O)c1c[nH]c2ccc(F)cc12 +CCN(CCNC(=O)c1cc[nH]n1)C(=O)c1c[nH]c2ccc(F)cc12 +O=C(NC(CO)CNC(=O)c1c[nH]c2ccc(F)cc12)c1cc[nH]n1 +O=C(NC(CO)CNC(=O)c1c[nH]c2ccc(F)cc12)c1cn[nH]c1 +CC(CN(C)C(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)c1cc[nH]n1 +CC(CNC(=O)c1cn[nH]c1)CNC(=O)c1cc2cc(F)ccc2[nH]1 +CC(NC(=O)c1cc[nH]n1)C(C)NC(=O)c1c[nH]c2ccc(F)cc12 +CC(CNC(=O)Cn1cccn1)NC(=O)c1c[nH]c2ccc(F)cc12 +C[C@H](CNC(=O)Cn1cccn1)NC(=O)c1c[nH]c2ccc(F)cc12 +C[C@@H](CNC(=O)Cn1cccn1)NC(=O)c1c[nH]c2ccc(F)cc12 +CN(CCNC(=O)c1cc[nH]n1)C(=O)Cc1c[nH]c2ccc(F)cc12 +O=C(NCCCn1cccn1)c1cc2cc(F)ccc2[nH]1 +CC(CCNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)c1cn[nH]c1 +C[C@@H](CCNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)c1cn[nH]c1 +CC(CNC(=O)c1cn[nH]c1)N(C)C(=O)c1c[nH]c2ccc(F)cc12 +CC(CNC(=O)c1cc[nH]n1)N(C)C(=O)c1cc2cc(F)ccc2[nH]1 +CCN(CCNC(=O)c1c[nH]c2ccc(F)cc12)C(=O)c1cc[nH]n1 +CN(CCNC(=O)c1cn[nH]c1)C(=O)Cc1c[nH]c2ccc(F)cc12 +CN(CCNC(=O)Cc1c[nH]c2ccc(F)cc12)C(=O)c1cc[nH]n1 +O=C(NCC(CO)NC(=O)c1cc2cc(F)ccc2[nH]1)c1cc[nH]n1 +CC(CNC(=O)Cc1c[nH]c2ccc(F)cc12)NC(=O)c1cc[nH]n1 +C[C@H](CNC(=O)Cc1c[nH]c2ccc(F)cc12)NC(=O)c1cc[nH]n1 +C[C@@H](CNC(=O)Cc1c[nH]c2ccc(F)cc12)NC(=O)c1cc[nH]n1 +CC(CNC(=O)c1cn[nH]c1)CNC(=O)c1c[nH]c2ccc(F)cc12 +CN(CCNC(=O)Cn1cccn1)C(=O)c1c[nH]c2ccc(F)cc12 +CN(CCNC(=O)c1c[nH]c2ccc(F)cc12)C(=O)c1cc[nH]n1 +O=C(NCC(CO)NC(=O)c1c[nH]c2ccc(F)cc12)c1cn[nH]c1 +CC(CCNC(=O)c1cn[nH]c1)NC(=O)c1c[nH]c2ccc(F)cc12 +C[C@@H](CCNC(=O)c1cn[nH]c1)NC(=O)c1c[nH]c2ccc(F)cc12 +CCC(CNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)c1cn[nH]c1 +CC(CNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)c1cn[nH]c1 +C[C@H](CNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)c1cn[nH]c1 +C[C@@H](CNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)c1cn[nH]c1 +CCN(CCNC(=O)c1cn[nH]c1)C(=O)c1cc2cc(F)ccc2[nH]1 +CN(CCNC(=O)c1cc[nH]n1)C(=O)c1c[nH]c2ccc(F)cc12 +Fc1ccc2c(ccn2Cc2cc[nH]n2)c1 +O=C(NCC(O)CNC(=O)c1c[nH]c2ccc(F)cc12)c1cn[nH]c1 +O=C(NCC(O)CNC(=O)c1cc2cc(F)ccc2[nH]1)c1cc[nH]n1 +CC(CNC(=O)Cn1cccn1)NC(=O)c1cc2cc(F)ccc2[nH]1 +C[C@@H](CNC(=O)Cn1cccn1)NC(=O)c1cc2cc(F)ccc2[nH]1 +C[C@H](CNC(=O)Cn1cccn1)NC(=O)c1cc2cc(F)ccc2[nH]1 +CC(CNC(=O)c1c[nH]c2ccc(F)cc12)N(C)C(=O)c1cc[nH]n1 +O=C(NCC(CO)NC(=O)c1c[nH]c2ccc(F)cc12)c1cc[nH]n1 +O=C(Cn1ccc(C(F)(F)F)n1)NCCc1c[nH]c2ccc(F)cc12 +O=C(Cn1nnc2ccccc2c1=O)NCCc1c[nH]c2ccccc12 +O=C(Cn1nnc2ccccc2c1=O)NCCc1cccc(F)c1 +CC(NC(=O)Cn1nnc2ccccc2c1=O)c1ccccc1F +O=C(Cn1nnc2ccccc2c1=O)NCCc1ccc(F)cc1 +O=C(Cn1nnc2ccccc2c1=O)NCCc1ccccc1F +O=C(Cc1c[nH]c2ccc(F)cc12)NCc1ccc2c(c1)OCO2 +O=C(NCCc1c[nH]c2ccc(F)cc12)c1ccc2c(c1)OCO2 +O=C(Nc1ccc2c(c1)OCO2)C(=O)c1c[nH]c2ccc(F)cc12 +O=C(NCc1ccc2c(c1)OCO2)c1cc2cc(F)ccc2[nH]1 +O=C(COc1ccc2c(c1)OCO2)NCCc1c[nH]c2ccc(F)cc12 +O=C(NCCc1c[nH]c2ccc(F)cc12)NCc1ccc2c(c1)OCO2 +O=C(Cc1cnc(-n2cccc2)s1)NCCc1c[nH]c2ccc(F)cc12 +O=C(Cc1cnc(-n2cccc2)s1)NCCc1c[nH]c2ccccc12 +O=C(Cc1cncs1)NCCc1ccc(F)cc1 +O=C(Cc1ccc2cn[nH]c2c1)NCCc1c[nH]c2ccc(F)cc12 +O=C(Cc1ccc2cn[nH]c2c1)NCCc1ccc(F)cc1 +O=C(Cn1ncc2ccccc2c1=O)NCCc1ccc(F)cc1 +CCNC(=O)Cn1ncc2ccccc2c1=O +O=C(Cn1ncc2ccccc2c1=O)NCCc1c[nH]c2ccccc12 +O=C(Cn1nnc2ccccc21)NCCc1c[nH]c2ccc(F)cc12 +O=C(Cn1nnc2ccccc21)NCCc1cc(F)cc2c1OCOC2 +O=C(Cn1nnc2ccccc21)NCCc1cccc(F)c1 +O=C(Cc1c[nH]c2ccc(F)cc12)Nc1ccc2[nH]nnc2c1 +COc1ccc2[nH]cc(CCNC(=O)Cn3nnc4ccccc43)c2c1 +COc1cn(CC(=O)NCCc2c[nH]c3ccc(F)cc23)c(C)cc1=O +COc1c2c(F)cccc2nn1CCNC(C)=O +COc1c2ccc(F)cc2nn1CCNC(C)=O +COc1c2cc(F)ccc2nn1CCNC(C)=O +COc1cccc2c1ccn2CC(=O)NCCc1c[nH]c2ccccc12 +COc1ccc(CC(=O)NCCc2c[nH]c3ccccc23)cc1 +COc1ccccc1CC(=O)NCCc1c[nH]c2ccccc12 +COc1ccc2c(ccn2CC(=O)NCCc2c[nH]c3ccccc23)c1 +COc1cccc2ccn(CC(=O)NCCc3c[nH]c4ccccc34)c12 +COc1ccc(C(CNC(C)=O)c2c[nH]c3ccccc23)cc1 +COc1ccc2c(CC(=O)NCCc3c[nH]c4ccccc34)coc2c1 +COc1ccc(CC(=O)NCCc2c[nH]c3ccc(F)cc23)cc1 +Cc1noc(Cl)c1CC(=O)NCCc1c[nH]c2ccc(F)cc12 +O=C(Cc1c[nH]c2ccc(F)cc12)NCC(O)CNCc1ccon1 +CC(CNCc1ccon1)NC(=O)Cc1c[nH]c2ccc(F)cc12 +C[C@H](CNCc1ccon1)NC(=O)Cc1c[nH]c2ccc(F)cc12 +C[C@@H](CNCc1ccon1)NC(=O)Cc1c[nH]c2ccc(F)cc12 +CC(NCc1ccon1)C(C)NC(=O)c1c[nH]c2ccc(F)cc12 +CC(CNC(=O)c1c[nH]c2ccc(F)cc12)N(C)Cc1ccon1 +CN(CCCN(C)C(=O)c1c[nH]c2ccc(F)cc12)Cc1ccon1 +CCCN(CCNC(=O)c1cc2cc(F)ccc2[nH]1)Cc1ccon1 +CN(CC(O)CNCc1ccon1)C(=O)c1c[nH]c2ccc(F)cc12 +CC(CCNC(=O)c1cc2cc(F)ccc2[nH]1)NCc1ccon1 +C[C@@H](CCNC(=O)c1cc2cc(F)ccc2[nH]1)NCc1ccon1 +CC(CN(C)C(=O)Cc1c[nH]c2ccc(F)cc12)NCc1ccon1 +CCN(CCNC(=O)c1cc2cc(F)ccc2[nH]1)Cc1ccon1 +CC(CNCc1ccon1)NC(=O)c1cc2cc(F)ccc2[nH]1 +C[C@@H](CNCc1ccon1)NC(=O)c1cc2cc(F)ccc2[nH]1 +O=C(NCCc1c[nH]c2ccc(F)cc12)Nc1ccon1 +CC(CNCc1ccon1)CNC(=O)c1c[nH]c2ccc(F)cc12 +CC(CNCc1ccon1)CNC(=O)c1cc2cc(F)ccc2[nH]1 +CC(CN(C)Cc1ccon1)NC(=O)c1cc2cc(F)ccc2[nH]1 +CC(CNCc1ccon1)CNC(=O)Cc1c[nH]c2ccc(F)cc12 +CN(CCN(C)C(=O)c1c[nH]c2ccc(F)cc12)Cc1ccon1 +O=C(NCC(O)CNCc1ccon1)c1c[nH]c2ccc(F)cc12 +CC(CCNC(=O)c1c[nH]c2ccc(F)cc12)NCc1ccon1 +C[C@@H](CCNC(=O)c1c[nH]c2ccc(F)cc12)NCc1ccon1 +CC(CN(C)Cc1ccon1)NC(=O)c1c[nH]c2ccc(F)cc12 +CCN(CCNC(=O)Cc1c[nH]c2ccc(F)cc12)Cc1ccon1 +CC(C)C(CNC(=O)c1c[nH]c2ccc(F)cc12)NCc1ccon1 +CC(CC(C)NC(=O)c1cc2cc(F)ccc2[nH]1)NCc1ccon1 +CN(CCN(C)C(=O)Cc1c[nH]c2ccc(F)cc12)Cc1ccon1 +CCN(CCNC(=O)c1c[nH]c2ccc(F)cc12)Cc1ccon1 +CC(CNC(=O)Cc1c[nH]c2ccc(F)cc12)NCc1ccon1 +CC(CNCc1ccon1)N(C)C(=O)Cc1c[nH]c2ccc(F)cc12 +CN(CCN(C)C(=O)c1cc2cc(F)ccc2[nH]1)Cc1ccon1 +CC(CN(C)Cc1ccon1)NC(=O)Cc1c[nH]c2ccc(F)cc12 +CC(NCc1ccon1)C(C)NC(=O)Cc1c[nH]c2ccc(F)cc12 +O=C(Cc1c[nH]c2ccc(F)cc12)NCC(CO)NCc1ccon1 +CC(CNCc1ccon1)N(C)C(=O)c1c[nH]c2ccc(F)cc12 +Fc1ccc2c(ccn2Cc2cnoc2)c1 +O=C(Cc1c[nH]c2ccc(F)cc12)Nc1ccon1 +CC(CNC(=O)c1c[nH]c2ccc(F)cc12)NCc1ccon1 +Fc1ccc2c(ccn2Cc2ccno2)c1 +O=C(NCC(O)CNCc1ccon1)c1cc2cc(F)ccc2[nH]1 +CC(CCNC(=O)Cc1c[nH]c2ccc(F)cc12)NCc1ccon1 +C[C@@H](CCNC(=O)Cc1c[nH]c2ccc(F)cc12)NCc1ccon1 +CCC(CNC(=O)c1cc2cc(F)ccc2[nH]1)NCc1ccon1 +CCN(Cc1ccon1)C(C)CNC(=O)c1cc2cc(F)ccc2[nH]1 +CCN(Cc1ccon1)[C@H](C)CNC(=O)c1cc2cc(F)ccc2[nH]1 +CC(C)C(CNC(=O)c1cc2cc(F)ccc2[nH]1)NCc1ccon1 +Fc1ccc2c(ccn2Cc2ccon2)c1 +CC(CNC(=O)Cc1c[nH]c2ccc(F)cc12)N(C)Cc1ccon1 +O=C(NCC(CO)NCc1ccon1)c1cc2cc(F)ccc2[nH]1 +CCCN(CCNC(=O)c1c[nH]c2ccc(F)cc12)Cc1ccon1 +CC(CNCc1ccon1)NC(=O)c1c[nH]c2ccc(F)cc12 +C[C@H](CNCc1ccon1)NC(=O)c1c[nH]c2ccc(F)cc12 +C[C@@H](CNCc1ccon1)NC(=O)c1c[nH]c2ccc(F)cc12 +CC(CN(C)C(=O)c1c[nH]c2ccc(F)cc12)NCc1ccon1 +CN(CCCN(C)C(=O)c1cc2cc(F)ccc2[nH]1)Cc1ccon1 +CC(=O)N1CCN(CC(=O)NCCc2c[nH]c3ccccc23)CC1 +CC(=O)N1CCCN(CC(=O)NCCc2c[nH]c3ccccc23)CC1 +O=C(Cn1nc(-c2cccs2)oc1=O)NCCc1c[nH]c2ccccc12 +O=C(Cn1nnc(-c2ccsc2)n1)NCCc1c[nH]c2ccccc12 +O=C(Cn1c(-c2cccs2)noc1=O)NCCc1c[nH]c2ccccc12 +O=C(CN1CCCC1c1cccs1)NCCc1c[nH]c2ccccc12 +O=C(Cn1nnn(-c2cccs2)c1=O)NCCc1c[nH]c2ccccc12 +CSCCC(C(=O)NCCc1c[nH]c2ccc(F)cc12)n1cccc1 +CSCC[C@H](C(=O)NCCc1c[nH]c2ccc(F)cc12)n1cccc1 +CC(C)CC(C(=O)NCCc1c[nH]c2ccc(F)cc12)n1cccc1 +CC(C)C[C@H](C(=O)NCCc1c[nH]c2ccc(F)cc12)n1cccc1 +Cc1cc(O)cc(=O)n1CC(=O)NCCc1c[nH]c2ccc(F)cc12 +O=C(Cn1ccccc1=O)NCCc1c[nH]c2ccccc12 +O=C(Cn1cc(Br)ccc1=O)NCCc1c[nH]c2ccccc12 +O=C(Cn1cc(C(F)(F)F)ccc1=O)NCCc1c[nH]c2ccccc12 +O=C(Cn1ccccc1=O)NCCc1c[nH]c2ccc(Cl)cc12 +CCN(C(=O)Cn1ccccc1=O)c1ccc(F)cc1 +O=C(Cn1ccccc1=O)NCCc1cc(F)cc2c1OCOC2 +CC(NC(=O)Cn1ccccc1=O)c1ccc(F)cc1 +O=C(Cn1ccccc1=O)NCCc1cccc(F)c1 +O=C(Cn1ccccc1=O)NCCc1ccc(F)cc1 +CCNC(=O)Cn1nc(-c2ccc(F)cc2)ccc1=O +Cc1ccc(=O)n(CC(=O)NCCc2c[nH]c3ccccc23)n1 +CC(=O)NCCc1c(-c2ccccc2)[nH]c2ccc(F)cc12 +Fc1ccc2[nH]c(-c3ccccc3)cc2c1 +CCCC(=O)Nc1cccc(-c2cc3cc(F)ccc3[nH]2)c1 +COCCNC(=O)CCc1c(-c2ccccc2)[nH]c2ccc(F)cc12 +Fc1ccc2[nH]c(-c3ccc(Cl)cc3)cc2c1 +CNC(=O)CCc1c(-c2ccccc2)[nH]c2ccc(F)cc12 +CCC(CC)C(=O)Nc1ccc(-c2cc3cc(F)ccc3[nH]2)cc1 +CC(C)C(=O)Nc1cccc(-c2cc3cc(F)ccc3[nH]2)c1 +CCCCC(=O)Nc1ccc(-c2cc3cc(F)ccc3[nH]2)cc1 +O=C(O)Cc1c(-c2ccccc2)[nH]c2ccc(F)cc12 +CC(C)C(=O)Nc1ccc(-c2cc3cc(F)ccc3[nH]2)cc1 +CCC(=O)Nc1ccc(-c2cc3cc(F)ccc3[nH]2)cc1 +NCCc1c(-c2ccccc2)[nH]c2ccc(F)cc12 +CCCC(=O)Nc1ccc(-c2cc3cc(F)ccc3[nH]2)cc1 +CCOC(=O)CCc1c(-c2ccccc2)[nH]c2ccc(F)cc12 +N#CCc1c(-c2ccccc2)[nH]c2ccc(F)cc12 +CC(N)c1c(-c2ccccc2)[nH]c2ccc(F)cc12 +Cn1c(-c2ccccc2)cc2cc(F)ccc21 +O=C(O)CCc1c(-c2ccccc2)[nH]c2ccc(F)cc12 +CC(=O)c1c(-c2ccccc2)[nH]c2ccc(F)cc12 +CCCCC(=O)Nc1cccc(-c2cc3cc(F)ccc3[nH]2)c1 +CCC(CC)C(=O)Nc1cccc(-c2cc3cc(F)ccc3[nH]2)c1 +COCC(=O)Nc1cccc(-c2cc3cc(F)ccc3[nH]2)c1 +Fc1ccc2[nH]c(-c3ccc(Br)cc3)cc2c1 +CC(C)CC(=O)Nc1ccc(-c2cc3cc(F)ccc3[nH]2)cc1 +CC(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12 +COc1ccc2[nH]c(-c3ccccc3)c(CCNC(C)=O)c2c1 +CCc1cccc2c(CCNC(C)=O)c(-c3ccccc3)[nH]c12 +CC(=O)NCCc1c(C)[nH]c2ccccc12 +Cc1[nH]c2ccccc2c1CCNC(=O)CN1CCS(=O)(=O)CC1 +Cc1[nH]c2ccccc2c1CCNC(=O)Cc1cn2ccsc2n1 +CCOC(=O)C(N)c1c(C)[nH]c2ccc(F)cc12 +CCOC(=O)CC(C)(C)c1cc2[nH]c(C)cc2cc1F +Cc1[nH]c2ccc(F)cc2c1CNCC(C)C +CCONC(=O)Cc1c(C)[nH]c2ccc(F)cc12 +COC(=O)C(N)c1c(C)[nH]c2ccc(F)cc12 +COC(=O)CC(C)(C)c1cc2[nH]c(C)cc2cc1F +Cc1[nH]c2ccc(F)cc2c1CCC(=O)O +Cc1[nH]c2ccc(F)cc2c1CCCC#N +C=CCNC(=O)Cc1c(C)[nH]c2ccc(F)cc12 +CCCNC(=O)Cc1c(C)[nH]c2ccc(F)cc12 +CCOC(=O)CCCc1cc2[nH]c(C)cc2cc1F +COC(=O)C(N)Cc1c(C)[nH]c2ccc(F)cc12 +COCC(C)NC(=O)Cc1c(C)[nH]c2ccc(F)cc12 +Cc1[nH]c2ccc(F)cc2c1C(=O)CC#N +Cc1[nH]c2ccc(F)cc2c1CC(F)(F)F +Cc1cc2cc(F)c(C(C)CC=O)cc2[nH]1 +Fc1ccc2[nH]c(CN3CCCCC3)cc2c1 +CCOC(=O)C(C)Cc1cc2[nH]c(C)cc2cc1F +CCOC(=O)C(O)c1c(C)[nH]c2ccc(F)cc12 +COC(=O)C(C)NC(=O)c1c(C)[nH]c2ccc(F)cc12 +COC(=O)CCC(N)c1cc2[nH]c(C)cc2cc1F +COCCN(CC(=O)O)C(=O)Cc1c(C)[nH]c2ccc(F)cc12 +CCNCCc1c(C)[nH]c2ccc(F)cc12 +COC(=O)C(N)c1cc2[nH]c(C)cc2cc1F 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+CNC(=O)Cc1c(C)[nH]c2ccc(F)cc12 +COC(=O)C(N)Cc1cc2[nH]c(C)cc2cc1F +COC(=O)C(C)(C)Cc1cc2[nH]c(C)cc2cc1F +COC(=O)CCNC(=O)c1c(C)[nH]c2ccc(F)cc12 +Cc1[nH]c2ccc(F)cc2c1C(C)(C)CC(=O)O +Cc1[nH]c2ccc(F)cc2c1CC(=O)N(C)C +Cc1cc2cc(F)c(CCCC#N)cc2[nH]1 +CCOC(=O)c1cc2[nH]c(C)cc2cc1F +Cc1[nH]c2ccc(F)cc2c1C(N)C(C)C +Cc1[nH]c2ccc(F)cc2c1C(O)C(=O)O +Cc1[nH]c2ccc(F)cc2c1CC(=O)NCC(F)(F)F +Cc1[nH]c2ccc(F)cc2c1CC(N)C#N +Cc1cc2cc(F)c(C(C)(C)CC(=O)O)cc2[nH]1 +Fc1ccc2[nH]c(CN3CCNCC3)cc2c1 +CCCN(CCC)C(=O)Cc1c(C)[nH]c2ccc(F)cc12 +COC(=O)CCCc1cc2[nH]c(C)cc2cc1F +Cc1[nH]c2ccc(F)cc2c1C1CCNC1 +Cc1cc2cc(F)c(C(N)CCC(=O)O)cc2[nH]1 +CC(=O)NCCn1c(C)nc2ccc(F)cc2c1=O +CCNC(=O)CN1c2cc(F)ccc2N(C)S1(=O)=O +CCNC(=O)CN1CC(C)Oc2c(F)cccc21 +CC(=O)NCCN1c2cc(F)ccc2N(C)S1(=O)=O +O=C(Cc1ccc([N+](=O)[O-])cc1)NCCc1c[nH]c2ccccc12 +O=C(Cn1cnc([N+](=O)[O-])c1)NCCc1c[nH]c2ccccc12 +O=C(Cc1ccccc1[N+](=O)[O-])NCCc1c[nH]c2ccccc12 +CCC1CC(CC(=O)NCCc2c[nH]c3ccc(F)cc23)CCO1 +O=C(CC1CCOCC1)NCCc1ccc(F)cc1 +Fc1ccc2c(ccn2C2CCCCO2)c1 +CN(Cc1cc2cc(F)ccc2[nH]1)C1CCOCC1 +O=C(Cc1c[nH]c2ccc(F)cc12)NC(C(=O)O)C1CCOCC1 +Fc1ccc2[nH]cc(C3CCOCC3)c2c1 +O=C(NC(C(=O)O)C1CCOCC1)c1cc2cc(F)ccc2[nH]1 +O=C(O)CCN(C(=O)Cc1c[nH]c2ccc(F)cc12)C1CCOCC1 +O=C(NCCc1c[nH]c2ccc(F)cc12)NCC1CCOCC1 +CN(CCNC(=O)C1CCOCC1)C(=O)c1c[nH]c2ccc(F)cc12 +CC(CNC(=O)C1CCOCC1)NC(=O)c1cc2cc(F)ccc2[nH]1 +C[C@@H](CNC(=O)C1CCOCC1)NC(=O)c1cc2cc(F)ccc2[nH]1 +C[C@H](CNC(=O)C1CCOCC1)NC(=O)c1cc2cc(F)ccc2[nH]1 +CC(CNC(=O)C1CCOCC1)NC(=O)c1c[nH]c2ccc(F)cc12 +C[C@@H](CNC(=O)C1CCOCC1)NC(=O)c1c[nH]c2ccc(F)cc12 +C[C@H](CNC(=O)C1CCOCC1)NC(=O)c1c[nH]c2ccc(F)cc12 +Fc1ccc2c(ccn2C2CCOCC2)c1 +O=C(NCC1CCOCC1)c1cc2cc(F)ccc2[nH]1 +O=S(=O)(NCCc1c[nH]c2ccc(F)cc12)C1CCOCC1 +Fc1ccc2[nH]cc(C3CCCOC3)c2c1 +Fc1ccc2[nH]cc(CC3CCOCC3)c2c1 +Fc1ccc2[nH]cc(CCNC3CCOCC3)c2c1 +CC(CNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)C1CCOCC1 +C[C@@H](CNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)C1CCOCC1 +C[C@H](CNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)C1CCOCC1 +Fc1ccc2c(ccn2C2CCCOC2)c1 +CN(Cc1cc2cc(F)ccc2[nH]1)CC1CCCCO1 +O=C(NCCc1c[nH]c2ccc(F)cc12)NC(C(=O)O)C1CCOCC1 +CC(CNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)C1CCOCC1 +C[C@@H](CNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)C1CCOCC1 +C[C@H](CNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)C1CCOCC1 +CN(CCNC(=O)c1c[nH]c2ccc(F)cc12)C(=O)C1CCOCC1 +O=C(NCCc1c[nH]c2ccc(F)cc12)C(O)C1CCOCC1 +CN(CCNC(=O)C1CCOCC1)C(=O)c1cc2cc(F)ccc2[nH]1 +CN(Cc1cc2cc(F)ccc2[nH]1)C(=O)C1CCOCC1 +CN(Cc1cc2cc(F)ccc2[nH]1)C(=O)CC1CCCOC1 +O=C(NCCc1c[nH]c2ccc(F)cc12)C1CCOCC1 +CCOC(=O)C(NC(=O)c1cc2cc(F)ccc2[nH]1)C1CCOCC1 +O=C(Cc1c[nH]c2ccc(F)cc12)NCC1CCOCC1 +CCOC(=O)C(NC(=O)Cc1c[nH]c2ccc(F)cc12)C1CCOCC1 +CN(CCNC(=O)c1cc2cc(F)ccc2[nH]1)C(=O)C1CCOCC1 +O=S(=O)(CC1CCCCO1)NCCc1c[nH]c2ccc(F)cc12 +CC(NC(=O)Cc1cccs1)c1ncccc1F +C[C@@H](NC(=O)Cc1cccs1)c1ncccc1F +O=C(Cc1cccs1)NCCc1ccc(F)cc1 +O=C(Cc1cccs1)NCCc1nc2cc(F)ccc2[nH]1 +CCN(C(=O)Cc1cccs1)c1ccccc1F +CCN(C(=O)Cc1cccs1)c1cccc(F)c1 +CC(NC(=O)Cc1cccs1)c1ccc(F)c2ccccc12 +O=C(Cc1cccs1)NCCn1nnc2ccc(F)cc2c1=O +O=C(Cc1cccs1)NCCc1ccccc1F +O=C(Cc1cccs1)NCCc1cccc(F)c1 +CC(NC(=O)Cc1cccs1)C1CCC(F)CC1 +O=C(Cc1cccs1)NCCc1c[nH]c2cc(F)ccc12 +CC(NC(=O)Cc1cccs1)c1cccc(F)c1 +CC(NC(=O)Cc1cccs1)c1ccc(F)cc1 +C[C@@H](NC(=O)Cc1cccs1)c1ccc(F)cc1 +O=C(Cc1cccs1)NCCC1(F)CCC1 +CC(NC(=O)Cc1cccs1)c1cncc(F)c1 +C[C@H](NC(=O)Cc1cccs1)c1cncc(F)c1 +C[C@@H](NC(=O)Cc1cccs1)c1cncc(F)c1 +CCN(C(=O)Cc1cccs1)c1ccc(F)cc1 +O=C(Cc1cccs1)NCCc1c[nH]c2ccccc12 +Cc1ccc2[nH]cc(CCNC(=O)Cc3cccs3)c2c1 +Cc1cccc2c(CCNC(=O)Cc3cccs3)c[nH]c12 +O=C(Cc1cccs1)NCCc1c[nH]c2cccc(Br)c12 +COc1ccc2[nH]cc(CCNC(=O)Cc3cccs3)c2c1 +COc1cccc2[nH]cc(CCNC(=O)Cc3cccs3)c12 +Cc1ccc2c(CCNC(=O)Cc3cccs3)c[nH]c2c1 +O=C(Cc1cccs1)NCCc1c(C(F)(F)F)[nH]c2ccccc12 +O=C(Cc1cccs1)NCCc1c[nH]c2c(Cl)cccc12 +O=C(Cc1cccs1)NCCc1c[nH]c2cc(Cl)ccc12 +Cn1cc(CCNC(=O)Cc2cccs2)c2ccccc21 +CCc1cccc2c(CCNC(=O)Cc3cccs3)c[nH]c12 +Cc1cccc2[nH]cc(CCNC(=O)Cc3cccs3)c12 +O=C(Cc1cccs1)NCC(c1cccs1)c1c[nH]c2ccccc12 +O=C(Cc1cccs1)NCCc1c[nH]c2ccc(Cl)cc12 +O=C(Cc1nc2ncccn2n1)NCCc1ccc(F)cc1 +Cc1cc(C)n(CC(=O)NCCc2c[nH]c3ccc(F)cc23)c(=O)n1 +O=C(O)CC1(c2cc3[nH]ccc3cc2F)CC1 +O=C(Cc1ccc(Br)cc1)NCCc1c[nH]c2ccccc12 +O=C(Cn1ccc2ccc(Br)cc21)NCCc1c[nH]c2ccccc12 +O=C(Cn1ccc2c(Br)cccc21)NCCc1c[nH]c2ccccc12 +O=C(Cn1ccc2cc(Br)ccc21)NCCc1c[nH]c2ccccc12 +O=C(Cc1ccc(Br)cc1)NCCc1c[nH]c2ccc(F)cc12 +Fc1ccc2[nH]c(-c3ccc(Br)s3)cc2c1 +CCNC(=O)CN1CCc2c(Br)ccc(F)c2C1 +O=C(Cn1ccc2c(Br)cccc21)NCCc1c[nH]c2ccc(F)cc12 +O=C(Cn1ccc2ccc(Br)cc21)NCCc1c[nH]c2ccc(F)cc12 +O=C(Cn1ccc2cc(Br)ccc21)NCCc1c[nH]c2ccc(F)cc12 +CN(Cc1cc2cc(F)ccc2[nH]1)C(=O)CC1NC(=O)c2ccccc21 +O=C(CC1NC(=O)c2ccccc21)NCCc1c[nH]c2ccc(F)cc12 +Cc1ccc(CC(=O)NCCc2c[nH]c3ccc(F)cc23)cc1 +Cc1ccc(CC(=O)NCCc2c[nH]c3ccccc23)cc1 +O=C(Cc1ccc(O)cc1)NCCc1c[nH]c2ccc(F)cc12 +O=C(Cc1ccc(O)cc1)NCCc1c[nH]c2ccccc12 +Cc1ccccc1CC(=O)NCCc1c[nH]c2ccc(F)cc12 +Cc1ccccc1CC(=O)NCCc1c[nH]c2ccccc12 +O=C(Cc1ccc(Cl)cc1)NCCc1c[nH]c2ccc(F)cc12 +O=C(Cc1ccc(Cl)cc1)NCCc1c[nH]c2ccccc12 +O=C(Cc1ccccc1)NCCc1c[nH]c2ccccc12 +O=C(Cc1ccccc1)NCCc1c(C(F)(F)F)[nH]c2ccccc12 +O=C(Cc1ccccc1Cl)NCCc1c[nH]c2ccccc12 +Cc1cccc2c(CCNC(=O)Cc3ccccc3)c[nH]c12 +O=C(Cc1ccccc1)NCCc1c[nH]c2cc(F)ccc12 +O=C(Cc1cccc(C(F)(F)F)c1)NCCc1c[nH]c2ccccc12 +O=C(Cc1ccccc1)NCCc1c[nH]c2ccc(Cl)cc12 +Cn1cc(CCNC(=O)Cc2ccccc2)c2ccccc21 +O=C(Cc1ccccc1)NCCc1c[nH]c2cccc(Br)c12 +O=C(Cc1ccccc1OC(F)(F)F)NCCc1c[nH]c2ccccc12 +Cc1ccc2c(CCNC(=O)Cc3ccccc3)c[nH]c2c1 +Cc1ccc2[nH]cc(CCNC(=O)Cc3ccccc3)c2c1 +Cc1cccc2[nH]cc(CCNC(=O)Cc3ccccc3)c12 +CCc1cccc2c(CCNC(=O)Cc3ccccc3)c[nH]c12 +O=C(Cc1ccccc1)NCCc1c[nH]c2c(Cl)cccc12 +O=C(Cc1ccccc1)NCCc1c[nH]c2cc(Cl)ccc12 +COc1cccc2[nH]cc(CCNC(=O)Cc3ccccc3)c12 +COc1ccc2[nH]cc(CCNC(=O)Cc3ccccc3)c2c1 +O=C(Cn1ccc2cc(F)ccc21)NCc1ccccc1 +O=S(=O)(C=Cc1ccccc1)NCCc1c[nH]c2ccc(F)cc12 +CC(CNC(=O)c1cc2cc(F)ccc2[nH]1)NCCc1ccccc1 +CC(CNC(=O)c1cc2cc(F)ccc2[nH]1)NCc1ccccc1 +CC(CNC(=O)c1ccccc1)NC(=O)c1cc2cc(F)ccc2[nH]1 +C[C@H](CNC(=O)c1ccccc1)NC(=O)c1cc2cc(F)ccc2[nH]1 +C[C@@H](CNC(=O)c1ccccc1)NC(=O)c1cc2cc(F)ccc2[nH]1 +O=C(Cc1c[nH]c2ccc(F)cc12)NCc1ccccc1 +CC(NC(=O)c1cc2cc(F)ccc2[nH]1)c1ccccc1 +CN(CCNC(=O)c1cc2cc(F)ccc2[nH]1)C(=O)c1ccccc1 +CN(CCNC(=O)c1cc2cc(F)ccc2[nH]1)Cc1ccccc1 +CC(COCc1ccccc1)Cn1ccc2cc(F)ccc21 +CN(CCNC(=O)c1ccccc1)C(=O)c1cc2cc(F)ccc2[nH]1 +Fc1ccc2c(ccn2COCc2ccccc2)c1 +CC(CNCc1ccccc1)CNC(=O)c1cc2cc(F)ccc2[nH]1 +O=C(CSc1ccccc1)NCCc1c[nH]c2ccc(F)cc12 +O=C(NCC(O)CNCc1ccccc1)c1c[nH]c2ccc(F)cc12 +O=C(NCCc1ccccc1)c1cc2cc(F)ccc2[nH]1 +CN(CCNC(=O)Cc1c[nH]c2ccc(F)cc12)Cc1ccccc1 +CN(Cc1cc2cc(F)ccc2[nH]1)C(=O)CCS(=O)(=O)c1ccccc1 +O=C(CCc1ccccc1)NCCc1c[nH]c2ccc(F)cc12 +O=C(NCc1ccccc1)c1cc2cc(F)ccc2[nH]1 +Fc1ccc2c(ccn2CCNCc2ccccc2)c1 +CC(CNCc1ccccc1)NC(=O)c1c[nH]c2ccc(F)cc12 +C[C@H](CNCc1ccccc1)NC(=O)c1c[nH]c2ccc(F)cc12 +C[C@@H](CNCc1ccccc1)NC(=O)c1c[nH]c2ccc(F)cc12 +CN(Cc1ccccc1)C(=O)c1cc2cc(F)ccc2[nH]1 +O=C(Cc1c[nH]c2ccc(F)cc12)Nc1ccccc1 +CCN(Cc1ccccc1)C(=O)c1cc2cc(F)ccc2[nH]1 +CN(C(=O)Cc1c[nH]c2ccc(F)cc12)c1ccccc1 +CN(C(=O)c1cc2cc(F)ccc2[nH]1)c1ccccc1 +COCCN(Cc1ccccc1)C(=O)c1cc2cc(F)ccc2[nH]1 +Fc1ccc2c(ccn2CCCOCc2ccccc2)c1 +Fc1ccc2c(ccn2CCOCc2ccccc2)c1 +O=C(NCc1cc2cc(F)ccc2[nH]1)C(O)Cc1ccccc1 +O=C(NCc1cc2cc(F)ccc2[nH]1)[C@@H](O)Cc1ccccc1 +CN(CCNC(=O)c1c[nH]c2ccc(F)cc12)C(=O)c1ccccc1 +O=C(NCCc1ccccc1)NCCc1c[nH]c2ccc(F)cc12 +CN(CCS(=O)(=O)c1ccccc1)Cc1cc2cc(F)ccc2[nH]1 +Fc1ccc2c(ccn2Cc2ccccc2)c1 +CN(CCNC(=O)c1ccccc1)C(=O)c1c[nH]c2ccc(F)cc12 +O=C(Cc1c[nH]c2ccc(F)cc12)NCC(O)COc1ccccc1 +CC(CCc1ccccc1)NC(=O)c1cc2cc(F)ccc2[nH]1 +CC(CNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)c1ccccc1 +C[C@@H](CNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)c1ccccc1 +C[C@H](CNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)c1ccccc1 +O=C(Nc1ccccc1)c1cc2cc(F)ccc2[nH]1 +O=C(NCC(CO)NCc1ccccc1)c1c[nH]c2ccc(F)cc12 +O=C(c1ccccc1)c1c[nH]c2ccc(F)cc12 +CC(CNC(=O)c1c[nH]c2ccc(F)cc12)NCc1ccccc1 +CN(CCCNC(=O)c1cc2cc(F)ccc2[nH]1)Cc1ccccc1 +O=C(COc1ccccc1)NCCc1c[nH]c2ccc(F)cc12 +O=C(NCCc1c[nH]c2ccc(F)cc12)c1ccccc1 +Fc1ccc2[nH]cc(COc3ccccc3)c2c1 +CC(CNC(=O)c1cc2cc(F)ccc2[nH]1)c1ccccc1 +CNC(=O)C(NC(=O)c1cc2cc(F)ccc2[nH]1)c1ccccc1 +O=C(Cc1c[nH]c2ccc(F)cc12)NCCc1ccccc1 +O=C(NCC(CO)NCc1ccccc1)c1cc2cc(F)ccc2[nH]1 +CC(CNC(=O)c1ccccc1)NC(=O)c1c[nH]c2ccc(F)cc12 +C[C@@H](CNC(=O)c1ccccc1)NC(=O)c1c[nH]c2ccc(F)cc12 +C[C@H](CNC(=O)c1ccccc1)NC(=O)c1c[nH]c2ccc(F)cc12 +O=C(NCCc1c[nH]c2ccc(F)cc12)Nc1ccccc1 +CN(CCNC(=O)c1c[nH]c2ccc(F)cc12)Cc1ccccc1 +NCC(c1ccccc1)c1c[nH]c2ccc(F)cc12 +CC(CNCc1ccccc1)NC(=O)Cc1c[nH]c2ccc(F)cc12 +C[C@H](CNCc1ccccc1)NC(=O)Cc1c[nH]c2ccc(F)cc12 +C[C@@H](CNCc1ccccc1)NC(=O)Cc1c[nH]c2ccc(F)cc12 +CC(CNC(=O)Cc1c[nH]c2ccc(F)cc12)NCc1ccccc1 +O=C(NCC(O)CNCc1ccccc1)c1cc2cc(F)ccc2[nH]1 +O=C(NCCNS(=O)(=O)c1ccccc1)c1cc2cc(F)ccc2[nH]1 +CC(C)(C(=O)NCCc1c[nH]c2ccc(F)cc12)c1ccccc1 +CC(CNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)c1ccccc1 +C[C@H](CNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)c1ccccc1 +C[C@@H](CNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)c1ccccc1 +CN(CCNC(=O)c1cc2cc(F)ccc2[nH]1)CCc1ccccc1 +O=S(=O)(NCCc1c[nH]c2ccc(F)cc12)c1ccccc1 +CC(CNCc1ccccc1)NC(=O)c1cc2cc(F)ccc2[nH]1 +C[C@H](CNCc1ccccc1)NC(=O)c1cc2cc(F)ccc2[nH]1 +C[C@@H](CNCc1ccccc1)NC(=O)c1cc2cc(F)ccc2[nH]1 +CN(CCNC(=O)c1c[nH]c2ccc(F)cc12)CCc1ccccc1 +O=C(NC(Cc1c[nH]c2ccc(F)cc12)C(=O)O)OCc1ccccc1 +CC(CNCc1ccccc1)CNC(=O)c1c[nH]c2ccc(F)cc12 +CN(C)CC(NC(=O)c1cc2cc(F)ccc2[nH]1)c1ccccc1 +CN(CCOCc1ccccc1)Cc1cc2cc(F)ccc2[nH]1 +O=C(CSc1ccccc1)c1c[nH]c2ccc(F)cc12 +CN(Cc1ccccc1)C(=O)Cc1c[nH]c2ccc(F)cc12 +Fc1ccc2[nH]c(COc3ccccc3)cc2c1 +O=C(CCCc1ccccc1)NCCc1c[nH]c2ccc(F)cc12 +CC(NC(=O)Cc1ccccc1)c1cncc(F)c1 +C[C@@H](NC(=O)Cc1ccccc1)c1cncc(F)c1 +C[C@H](NC(=O)Cc1ccccc1)c1cncc(F)c1 +CC(NC(=O)Cc1ccccc1)c1ccc(F)c2ccccc12 +CCN(C(=O)Cc1ccccc1)c1ccccc1F +CC(NC(=O)Cc1ccccc1)c1ccccc1F +CC(NC(=O)Cc1ccccc1)c1ccc(F)cc1 +C[C@@H](NC(=O)Cc1ccccc1)c1ccc(F)cc1 +CC(NC(=O)Cc1ccccc1)c1ncccc1F +C[C@@H](NC(=O)Cc1ccccc1)c1ncccc1F +O=C(Cc1ccccc1)NCCc1ccc(F)cc1 +CCN(C(=O)Cc1ccccc1)c1cccc(F)c1 +O=C(Cc1ccccc1)NCCc1ccccc1F +CC(NC(=O)Cc1ccccc1)C1CCC(F)CC1 +O=C(Cc1ccccc1)NCCc1cccc(F)c1 +O=C(Cc1ccccc1)NCCc1nc2cc(F)ccc2[nH]1 +O=C(Cc1ccccc1)NCCC1(F)CCC1 +O=C(CC1CCCC1)NCCc1c[nH]c2ccc(F)cc12 +CC(NC(=O)CC1CCCC1)c1ccc(F)cc1 +C[C@@H](NC(=O)CC1CCCC1)c1ccc(F)cc1 +CC(NC(=O)CC1CCCC1)c1ccc(F)c2ccccc12 +CCN(C(=O)CC1CCCC1)c1ccccc1F +CCN(C(=O)CC1CCCC1)c1cccc(F)c1 +O=C(CC1CCCC1)NCCC1(F)CCC1 +O=C(CC1CCCC1)NCCc1ccc(F)cc1 +O=C(CC1CCCC1)NCCc1c[nH]c2cc(F)ccc12 +O=C(CC1CCCC1)NCCc1nc2cc(F)ccc2[nH]1 +O=C(CC1CCCC1)NCCc1ccccc1F +CC(NC(=O)CC1CCCC1)C1CCC(F)CC1 +CC(NC(=O)CC1CCCC1)c1ncccc1F +C[C@@H](NC(=O)CC1CCCC1)c1ncccc1F +CC(NC(=O)CC1CCCC1)c1cncc(F)c1 +C[C@H](NC(=O)CC1CCCC1)c1cncc(F)c1 +C[C@@H](NC(=O)CC1CCCC1)c1cncc(F)c1 +CCN(C(=O)CC1CCCC1)c1ccc(F)cc1 +CC(NC(=O)CC1CCCC1)c1ccccc1F +O=C(CC1CCCC1)NCCc1cccc(F)c1 +O=C(CC1CCCC1)NCCc1c[nH]c2ccccc12 +O=C(CC1CCCC1)NCCc1c[nH]c2c(Cl)cccc12 +Cc1cccc2[nH]cc(CCNC(=O)CC3CCCC3)c12 +CCc1cccc2c(CCNC(=O)CC3CCCC3)c[nH]c12 +Cc1ccc2c(CCNC(=O)CC3CCCC3)c[nH]c2c1 +COc1ccc2[nH]cc(CCNC(=O)CC3CCCC3)c2c1 +Cn1cc(CCNC(=O)CC2CCCC2)c2ccccc21 +O=C(CC1CCCC1)NCCc1c[nH]c2cccc(Br)c12 +COc1cccc2[nH]cc(CCNC(=O)CC3CCCC3)c12 +O=C(CC1CCCC1)NCCc1c(C(F)(F)F)[nH]c2ccccc12 +O=C(CC1CCCC1)NCCc1c[nH]c2cc(Cl)ccc12 +Cc1ccc2[nH]cc(CCNC(=O)CC3CCCC3)c2c1 +Cc1cccc2c(CCNC(=O)CC3CCCC3)c[nH]c12 +O=C(CC1CCCC1)NCCc1c[nH]c2ccc(Cl)cc12 +CC(CN(C)C(=O)C1CCCC1)NC(=O)c1cc2cc(F)ccc2[nH]1 +CCN(CCNC(=O)c1c[nH]c2ccc(F)cc12)C(=O)C1CCCC1 +CN(CCNC(=O)C1CCCC1)C(=O)c1c[nH]c2ccc(F)cc12 +CC(CNC(=O)c1cc2cc(F)ccc2[nH]1)CNC(=O)C1CCCC1 +CC(CNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)C1CCCC1 +C[C@@H](CNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)C1CCCC1 +C[C@H](CNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)C1CCCC1 +CC(NC(=O)c1c[nH]c2ccc(F)cc12)C(C)NC(=O)C1CCCC1 +CC(CNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)CC1CCCC1 +C[C@H](CNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)CC1CCCC1 +C[C@@H](CNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)CC1CCCC1 +CCC(CNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)C1CCCC1 +O=C(NC(CO)CNC(=O)C1CCCC1)c1c[nH]c2ccc(F)cc12 +CCC(CNC(=O)C1CCCC1)NC(=O)c1cc2cc(F)ccc2[nH]1 +O=C(NC1CCCC1)c1cc2cc(F)ccc2[nH]1 +CC(CNC(=O)CC1CCCC1)NC(=O)c1cc2cc(F)ccc2[nH]1 +C[C@H](CNC(=O)CC1CCCC1)NC(=O)c1cc2cc(F)ccc2[nH]1 +C[C@@H](CNC(=O)CC1CCCC1)NC(=O)c1cc2cc(F)ccc2[nH]1 +CC(NC(=O)c1cc2cc(F)ccc2[nH]1)C(C)NC(=O)C1CCCC1 +CN(CCNC(=O)C1CCCC1)C(=O)Cc1c[nH]c2ccc(F)cc12 +CN(CCNC(=O)c1cc2cc(F)ccc2[nH]1)C(=O)C1CCCC1 +CC(CN(C)C(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)C1CCCC1 +CC(CN(C)C(=O)C1CCCC1)NC(=O)c1c[nH]c2ccc(F)cc12 +CC(CCNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)C1CCCC1 +C[C@@H](CCNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)C1CCCC1 +CC(CNC(=O)CC1CCCC1)NC(=O)c1c[nH]c2ccc(F)cc12 +C[C@@H](CNC(=O)CC1CCCC1)NC(=O)c1c[nH]c2ccc(F)cc12 +C[C@H](CNC(=O)CC1CCCC1)NC(=O)c1c[nH]c2ccc(F)cc12 +O=C(NCC(CO)NC(=O)C1CCCC1)c1c[nH]c2ccc(F)cc12 +CC(CCNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)C1CCCC1 +C[C@@H](CCNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)C1CCCC1 +CC(CNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)CC1CCCC1 +C[C@@H](CNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)CC1CCCC1 +C[C@H](CNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)CC1CCCC1 +O=C(CNC1CCCC1)c1c[nH]c2ccc(F)cc12 +CC(CNC(=O)c1c[nH]c2ccc(F)cc12)CNC(=O)C1CCCC1 +CCN(CCNC(=O)C1CCCC1)C(=O)c1cc2cc(F)ccc2[nH]1 +CN(CCNC(=O)Cc1c[nH]c2ccc(F)cc12)C(=O)C1CCCC1 +CN(CCNC(=O)c1c[nH]c2ccc(F)cc12)C(=O)C1CCCC1 +Fc1ccc2c(ccn2CCNC2CCCC2)c1 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+O=C(NCC(O)CNC(=O)C1CCCC1)c1cc2cc(F)ccc2[nH]1 +CC(CNC(=O)C1CCCC1)N(C)C(=O)c1cc2cc(F)ccc2[nH]1 +CCN(CCNC(=O)c1cc2cc(F)ccc2[nH]1)C(=O)C1CCCC1 +CCN(CCNC(=O)C1CCCC1)C(=O)c1c[nH]c2ccc(F)cc12 +CCC(C(=O)NC1CCCC1)N(C)Cc1cc2cc(F)ccc2[nH]1 +O=C(NCCc1c[nH]c2ccc(F)cc12)C1CCCC1 +CN(CCNC(=O)C1CCCC1)C(=O)c1cc2cc(F)ccc2[nH]1 +CN(CCNC(=O)c1cc2cc(F)ccc2[nH]1)C(=O)CC1CCCC1 +Fc1ccc2[nH]cc(CCNC3CCCC3)c2c1 +CCC(CNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)C1CCCC1 +O=C(Cc1nnc(O)c2ccccc12)NCCc1c[nH]c2ccccc12 +O=C(CC1Oc2ccccc2N=C1O)NCCc1c[nH]c2ccccc12 +O=C(CN1CCCC(O)C1)NCCc1c[nH]c2ccccc12 +O=C(CN1CCCCC(O)C1=O)NCCc1c[nH]c2ccccc12 +O=C(CN1C(=O)C2(CCCC2)N=C1O)NCCc1c[nH]c2ccccc12 +O=C(CN1CCCC1)NCCc1c[nH]c2ccccc12 +COc1ccc2[nH]cc(CCNC(=O)CN3CCCC3)c2c1 +Cn1cc(CCNC(=O)CN2CCCC2)c2ccccc21 +CCC(=O)NC1CCN(CC(=O)NCCc2c[nH]c3ccccc23)C1 +COc1cccc2[nH]cc(CCNC(=O)CN3CCCC3)c12 +O=C(CN1CCCC1)NCCc1c[nH]c2cc(F)ccc12 +Cc1ccc2c(CCNC(=O)CN3CCCC3)c[nH]c2c1 +Cc1cccc2c(CCNC(=O)CN3CCCC3)c[nH]c12 +CC(=O)NCC1CCN(CC(=O)NCCc2c[nH]c3ccccc23)C1 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+CC(NC(=O)CN1CCCC1)c1ncccc1F +C[C@@H](NC(=O)CN1CCCC1)c1ncccc1F +CC(NC(=O)CN1CCCC1)C1CCC(F)CC1 +CCN(C(=O)CN1CCCC1)c1ccc(F)cc1 +CC(NC(=O)CN1CCCC1)c1ccc(F)c2ccccc12 +O=C(Cc1cc(-c2ccco2)on1)NCCc1c[nH]c2ccccc12 +CN(CCN(C)C(=O)c1c[nH]c2ccc(F)cc12)C(=O)c1ccco1 +CN(CCNC(=O)c1cc2cc(F)ccc2[nH]1)C(=O)c1ccoc1 +COCCN(Cc1ccco1)C(=O)c1cc2cc(F)ccc2[nH]1 +CC(CCNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)c1ccoc1 +C[C@@H](CCNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)c1ccoc1 +CC(CNC(=O)c1ccco1)NC(=O)Cc1c[nH]c2ccc(F)cc12 +C[C@@H](CNC(=O)c1ccco1)NC(=O)Cc1c[nH]c2ccc(F)cc12 +C[C@H](CNC(=O)c1ccco1)NC(=O)Cc1c[nH]c2ccc(F)cc12 +CC(CNC(=O)c1cc2cc(F)ccc2[nH]1)N(C)C(=O)c1ccco1 +CC(CNC(=O)c1ccoc1)CNC(=O)c1c[nH]c2ccc(F)cc12 +CN(Cc1ccco1)C(=O)c1cc2cc(F)ccc2[nH]1 +Fc1ccc2c(ccn2Cc2ccoc2)c1 +CN(CCN(C)C(=O)c1cc2cc(F)ccc2[nH]1)C(=O)c1ccoc1 +O=C(NC(CO)CNC(=O)c1ccco1)c1cc2cc(F)ccc2[nH]1 +O=C(NC(CO)CNC(=O)c1cc2cc(F)ccc2[nH]1)c1ccoc1 +CC(CCNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)c1ccco1 +C[C@@H](CCNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)c1ccco1 +CC(CNC(=O)c1ccco1)NC(=O)c1c[nH]c2ccc(F)cc12 +C[C@@H](CNC(=O)c1ccco1)NC(=O)c1c[nH]c2ccc(F)cc12 +C[C@H](CNC(=O)c1ccco1)NC(=O)c1c[nH]c2ccc(F)cc12 +CC(CNC(=O)c1ccoc1)NC(=O)Cc1c[nH]c2ccc(F)cc12 +C[C@@H](CNC(=O)c1ccoc1)NC(=O)Cc1c[nH]c2ccc(F)cc12 +C[C@H](CNC(=O)c1ccoc1)NC(=O)Cc1c[nH]c2ccc(F)cc12 +CCC(CNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)c1ccco1 +CN(CCNC(=O)c1c[nH]c2ccc(F)cc12)C(=O)c1ccoc1 +CC(CN(C)C(=O)c1ccco1)NC(=O)c1c[nH]c2ccc(F)cc12 +CC(CNC(=O)c1ccco1)CNC(=O)c1c[nH]c2ccc(F)cc12 +CCC(CNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)c1ccoc1 +CCN(CCNC(=O)c1c[nH]c2ccc(F)cc12)C(=O)c1ccco1 +CN(CCNC(=O)c1cc2cc(F)ccc2[nH]1)C(=O)c1ccco1 +CN(CCNC(=O)c1ccco1)C(=O)Cc1c[nH]c2ccc(F)cc12 +CC(CNC(=O)c1ccco1)N(C)C(=O)c1cc2cc(F)ccc2[nH]1 +CC(CNC(=O)c1ccoc1)N(C)C(=O)c1c[nH]c2ccc(F)cc12 +O=C(NCCCOCc1ccco1)c1cc2cc(F)ccc2[nH]1 +CC(CN(C)C(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)c1ccco1 +CCN(CCNC(=O)c1cc2cc(F)ccc2[nH]1)C(=O)c1ccoc1 +CC(CNC(=O)c1ccoc1)N(C)C(=O)c1cc2cc(F)ccc2[nH]1 +CN(CCNC(=O)c1ccoc1)C(=O)Cc1c[nH]c2ccc(F)cc12 +O=C(c1ccco1)c1c[nH]c2ccc(F)cc12 +CC(CNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)c1ccco1 +C[C@@H](CNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)c1ccco1 +C[C@H](CNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)c1ccco1 +CC(CNC(=O)Cc1c[nH]c2ccc(F)cc12)NC(=O)c1ccco1 +C[C@@H](CNC(=O)Cc1c[nH]c2ccc(F)cc12)NC(=O)c1ccco1 +C[C@H](CNC(=O)Cc1c[nH]c2ccc(F)cc12)NC(=O)c1ccco1 +CCN(CCNC(=O)c1ccco1)C(=O)c1c[nH]c2ccc(F)cc12 +O=C(NCCc1c[nH]c2ccc(F)cc12)NCc1ccco1 +CCC(CNC(=O)c1ccco1)NC(=O)c1c[nH]c2ccc(F)cc12 +CC(CCNC(=O)c1ccoc1)NC(=O)c1c[nH]c2ccc(F)cc12 +C[C@@H](CCNC(=O)c1ccoc1)NC(=O)c1c[nH]c2ccc(F)cc12 +CCC(CNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)c1ccco1 +CN(CCNC(=O)c1ccco1)C(=O)c1cc2cc(F)ccc2[nH]1 +CC(CCNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)c1ccco1 +C[C@@H](CCNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)c1ccco1 +CC(CN(C)C(=O)c1ccco1)NC(=O)c1cc2cc(F)ccc2[nH]1 +O=C(Cc1c[nH]c2ccc(F)cc12)NCc1ccco1 +CN(CCNC(=O)Cc1c[nH]c2ccc(F)cc12)C(=O)c1ccco1 +CC(CNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)c1ccoc1 +C[C@@H](CNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)c1ccoc1 +C[C@H](CNC(=O)c1c[nH]c2ccc(F)cc12)NC(=O)c1ccoc1 +CCC(CNC(=O)c1ccco1)NC(=O)c1cc2cc(F)ccc2[nH]1 +O=C(NC(CO)CNC(=O)c1c[nH]c2ccc(F)cc12)c1ccoc1 +CC(CN(C)C(=O)c1ccoc1)NC(=O)c1c[nH]c2ccc(F)cc12 +O=C(NCc1ccco1)c1cc2cc(F)ccc2[nH]1 +O=C(NCC(O)CNC(=O)c1cc2cc(F)ccc2[nH]1)c1ccoc1 +CN(CCN(C)C(=O)c1ccco1)C(=O)c1cc2cc(F)ccc2[nH]1 +CC(CNC(=O)c1ccoc1)NC(=O)c1cc2cc(F)ccc2[nH]1 +C[C@H](CNC(=O)c1ccoc1)NC(=O)c1cc2cc(F)ccc2[nH]1 +C[C@@H](CNC(=O)c1ccoc1)NC(=O)c1cc2cc(F)ccc2[nH]1 +O=C(NCC(CO)NC(=O)c1c[nH]c2ccc(F)cc12)c1ccco1 +O=C(NCCc1c[nH]c2ccc(F)cc12)c1ccco1 +O=C(NCCc1c[nH]c2ccc(F)cc12)c1ccoc1 +CCN(CCNC(=O)c1c[nH]c2ccc(F)cc12)C(=O)c1ccoc1 +CN(CCN(C)C(=O)c1c[nH]c2ccc(F)cc12)C(=O)c1ccoc1 +CN(CCNC(=O)c1ccoc1)C(=O)c1cc2cc(F)ccc2[nH]1 +O=C(NCC(CO)NC(=O)c1cc2cc(F)ccc2[nH]1)c1ccoc1 +CC(CCNC(=O)c1ccco1)NC(=O)c1c[nH]c2ccc(F)cc12 +C[C@@H](CCNC(=O)c1ccco1)NC(=O)c1c[nH]c2ccc(F)cc12 +CN(CCNC(=O)Cc1c[nH]c2ccc(F)cc12)C(=O)c1ccoc1 +Fc1ccc2c(ccn2Cc2ccco2)c1 +CC(CN(C)C(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)c1ccoc1 +CC(NC(=O)c1ccoc1)C(C)NC(=O)c1cc2cc(F)ccc2[nH]1 +CCC(CNC(=O)c1ccoc1)NC(=O)c1cc2cc(F)ccc2[nH]1 +O=C(NCC(CO)NC(=O)c1c[nH]c2ccc(F)cc12)c1ccoc1 +O=C(NCC(CO)NC(=O)c1ccco1)c1cc2cc(F)ccc2[nH]1 +CC(CNC(=O)Cc1c[nH]c2ccc(F)cc12)NC(=O)c1ccoc1 +C[C@@H](CNC(=O)Cc1c[nH]c2ccc(F)cc12)NC(=O)c1ccoc1 +C[C@H](CNC(=O)Cc1c[nH]c2ccc(F)cc12)NC(=O)c1ccoc1 +CC(CNC(=O)c1ccco1)N(C)C(=O)c1c[nH]c2ccc(F)cc12 +CC(CNC(=O)c1cc2cc(F)ccc2[nH]1)CNC(=O)c1ccco1 +CCC(CNC(=O)c1ccoc1)NC(=O)c1c[nH]c2ccc(F)cc12 +CCN(CCNC(=O)c1cc2cc(F)ccc2[nH]1)C(=O)c1ccco1 +CCN(Cc1ccco1)C(=O)c1cc2cc(F)ccc2[nH]1 +CC(CN(C)C(=O)c1c[nH]c2ccc(F)cc12)NC(=O)c1ccoc1 +CC(CN(C)C(=O)c1ccoc1)NC(=O)c1cc2cc(F)ccc2[nH]1 +CC(CCc1ccco1)N(C)C(=O)c1cc2cc(F)ccc2[nH]1 +CC(CNC(=O)c1ccoc1)CNC(=O)c1cc2cc(F)ccc2[nH]1 +CC(NC(=O)c1ccco1)C(C)NC(=O)c1c[nH]c2ccc(F)cc12 +CC(CCNC(=O)c1ccoc1)NC(=O)c1cc2cc(F)ccc2[nH]1 +C[C@@H](CCNC(=O)c1ccoc1)NC(=O)c1cc2cc(F)ccc2[nH]1 +CN(CCNC(=O)c1ccco1)C(=O)c1c[nH]c2ccc(F)cc12 +CN(CCNC(=O)c1ccoc1)C(=O)c1c[nH]c2ccc(F)cc12 +O=C(NC(CO)CNC(=O)c1c[nH]c2ccc(F)cc12)c1ccco1 +CCC(CNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)c1ccoc1 +CCN(CCNC(=O)c1ccoc1)C(=O)c1cc2cc(F)ccc2[nH]1 +O=C(NCC(O)CNC(=O)c1c[nH]c2ccc(F)cc12)c1ccoc1 +CC(CNC(=O)c1c[nH]c2ccc(F)cc12)N(C)C(=O)c1ccco1 +CC(CNC(=O)c1c[nH]c2ccc(F)cc12)N(C)C(=O)c1ccoc1 +CC(NC(=O)c1cc2cc(F)ccc2[nH]1)C(C)NC(=O)c1ccco1 +CC(NC(=O)c1ccoc1)C(C)NC(=O)c1c[nH]c2ccc(F)cc12 +CC(CCNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)c1ccoc1 +C[C@@H](CCNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)c1ccoc1 +CC(CNC(=O)c1ccoc1)NC(=O)c1c[nH]c2ccc(F)cc12 +C[C@@H](CNC(=O)c1ccoc1)NC(=O)c1c[nH]c2ccc(F)cc12 +C[C@H](CNC(=O)c1ccoc1)NC(=O)c1c[nH]c2ccc(F)cc12 +O=C(NCC(O)CNC(=O)c1ccco1)c1cc2cc(F)ccc2[nH]1 +CC(CCNC(=O)c1ccco1)NC(=O)c1cc2cc(F)ccc2[nH]1 +C[C@@H](CCNC(=O)c1ccco1)NC(=O)c1cc2cc(F)ccc2[nH]1 +CC(CN(C)C(=O)c1c[nH]c2ccc(F)cc12)NC(=O)c1ccco1 +CC(CNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)c1ccco1 +C[C@H](CNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)c1ccco1 +C[C@@H](CNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)c1ccco1 +CCN(CCNC(=O)c1ccoc1)C(=O)c1c[nH]c2ccc(F)cc12 +O=C(NCC(O)CNC(=O)c1c[nH]c2ccc(F)cc12)c1ccco1 +CC(CNC(=O)c1ccco1)NC(=O)c1cc2cc(F)ccc2[nH]1 +C[C@H](CNC(=O)c1ccco1)NC(=O)c1cc2cc(F)ccc2[nH]1 +C[C@@H](CNC(=O)c1ccco1)NC(=O)c1cc2cc(F)ccc2[nH]1 +CC(CNC(=O)c1cc2cc(F)ccc2[nH]1)N(C)C(=O)c1ccoc1 +CC(CNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)c1ccoc1 +C[C@H](CNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)c1ccoc1 +C[C@@H](CNC(=O)c1cc2cc(F)ccc2[nH]1)NC(=O)c1ccoc1 +CCN(CCNC(=O)c1ccco1)C(=O)c1cc2cc(F)ccc2[nH]1 +CN(CCNC(=O)c1c[nH]c2ccc(F)cc12)C(=O)c1ccco1 +O=C(Cc1c[nH]c2ccccc12)NCCc1c[nH]c2ccccc12 +COc1ccc2[nH]cc(CCNC(=O)Cc3c[nH]c4ccccc34)c2c1 +Cc1[nH]c2ccccc2c1CC(=O)NCCc1c[nH]c2ccccc12 +O=C(Cc1c[nH]c2ccccc12)NCCc1c[nH]c2ccc(Cl)cc12 +O=C(Cc1c[nH]c2ccccc12)NCCc1ccc(F)cc1 +O=C(Cc1c[nH]c2ccccc12)NCCc1nc2cc(F)ccc2[nH]1 +O=C(Cc1c[nH]c2ccccc12)NCCn1ccc2ccc(F)cc21 +O=C(NCCc1c[nH]c2ccc(F)cc12)c1c[nH]c2ccccc12 +O=C(CCc1c[nH]c2ccccc12)NCCc1c[nH]c2ccc(F)cc12 +O=C(NCCc1c[nH]c2ccc(F)cc12)c1cccc2cc[nH]c12 +O=C(Cc1c[nH]c2ccc(F)cc12)Nc1ccc2[nH]ccc2c1 +O=C(NCCc1c[nH]c2ccc(F)cc12)Nc1ccc2[nH]ccc2c1 +O=C(Nc1ccc2[nH]ccc2c1)c1cc2cc(F)ccc2[nH]1 +CC(=O)NCCc1c[nH]c2ccc(OCc3ccccc3)cc12 +CC(=O)NCCc1cn(Cc2ccccc2)c2ccccc12 +O=C(CC1NC(=O)c2ccccc21)NCCc1c[nH]c2ccccc12 +O=C(CC1NC(=O)c2ccccc21)NCCc1c[nH]c2ccc(Cl)cc12 +O=C(CC1NC(=O)c2ccccc21)NCCc1ccc(F)cc1 +O=c1[nH]c2ccccc2c(=O)n1CCCc1c[nH]c2ccc(F)cc12 +CCNC(=O)Cn1c(=O)[nH]c2ccccc2c1=O +O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NCCc1ccc(F)cc1 +CCN(C(=O)Cn1cnc2ccccc2c1=O)c1ccc(F)cc1 +CCNC(=O)Cn1cnc2ccccc2c1=O +CC(NC(=O)Cn1cnc2ccccc2c1=O)c1ccc(F)cc1 +O=C(Cn1cnc2ccccc2c1=O)NCCc1c[nH]c2ccccc12 +O=C(NCCc1c[nH]c2ccc(F)cc12)c1nc2ccccc2c(=O)[nH]1 +O=C(Cn1cnc2ccccc2c1=O)NCc1cc2cc(F)ccc2[nH]1 +CC(C)c1cc(=O)n(CC(=O)NCCc2c[nH]c3ccccc23)cn1 +CC(C)N1C(=O)C(=O)N(CC(=O)NCCc2c[nH]c3ccccc23)C1=O +CC(C)N1CCNC(=O)C1CC(=O)NCCc1c[nH]c2ccccc12 +O=C(Cn1ccc2ccc(Cl)cc21)NCCc1c[nH]c2ccccc12 +CC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +O=C(Cn1ccc2c(Cl)cccc21)NCCc1c[nH]c2ccccc12 +Cn1cc(-c2cc3cc(F)ccc3[nH]2)nn1 +CC1CC(=O)CC(c2c[nH]c3ccc(F)cc23)N1 +Cn1cc(-c2cc3cc(F)ccc3[nH]2)cn1 +Cn1cnc(-c2cc3cc(F)ccc3[nH]2)c1 +CN1CCNC(c2c[nH]c3ccc(F)cc23)C1 +CC1CC(=O)CC(c2cc3[nH]ccc3cc2F)N1 +Cn1ccc(-c2cc3cc(F)ccc3[nH]2)n1 +CC1CCCC1c1c[nH]c2ccc(F)cc12 +Cc1cc2c(c(=S)[nH]1)C(=O)OC2=Cc1c[nH]c2ccc(F)cc12 +Cc1cc2c(c(=S)[nH]1)C(=O)O/C2=C/c1c[nH]c2ccc(F)cc12 +CN1CCNCC1c1c[nH]c2ccc(F)cc12 +CC1CCC(c2c[nH]c3ccc(F)cc23)C1 +CN1C(=O)C(CC(=O)NCCc2c[nH]c3ccccc23)=C2CCCCC21 +CC1c2ccsc2CCN1CC(=O)NCCc1c[nH]c2ccccc12 +Cn1cnc2c1CCN(CC(=O)NCCc1c[nH]c3ccccc13)C2 +Cc1cc(=O)n(CC(=O)NCCc2c[nH]c3ccccc23)cn1 +Cc1cncn(CC(=O)NCCc2c[nH]c3ccccc23)c1=O +Cc1cc2n(n1)CCC(=O)N2CC(=O)NCCc1c[nH]c2ccccc12 +CC1CCc2ccccc2N1CC(=O)NCCc1c[nH]c2ccccc12 +CC1CCCCN1CC(=O)NCCc1c[nH]c2ccccc12 +Cc1nnc2n1CCN(CC(=O)NCCc1c[nH]c3ccccc13)C2 +CC(=O)NCCc1c(C=C2C(=O)NC(=O)N(C)C2=O)[nH]c2ccccc12 +CC(=O)NCCc1c(/C=C2/C(=O)NC(=O)N(C)C2=O)[nH]c2ccccc12 +Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)NCCc1c[nH]c2ccccc12 +Cc1ncc2c(n1)CN(CC(=O)NCCc1c[nH]c3ccccc13)CC2 +CC1CCN(CC(=O)NCCc2c[nH]c3ccccc23)CC1 +Cc1ccc2c(ccn2CC(=O)NCCc2c[nH]c3ccccc23)c1 +Cc1csc(=O)n1CC(=O)NCCc1c[nH]c2ccccc12 +CC1CN(CC(=O)NCCc2c[nH]c3ccccc23)CCO1 +Cc1cnc2n(c1=O)C(CC(=O)NCCc1c[nH]c3ccccc13)CS2 +Cc1cccc2c1ccn2CC(=O)NCCc1c[nH]c2ccccc12 +Cc1ccc(CC(=O)NCCc2c[nH]c3ccccc23)cn1 +O=C(Cn1ccc2ccccc21)NCCc1c[nH]c2ccccc12 +O=C(Cn1ccc2ccccc21)NCCc1c[nH]c2ccc(Cl)cc12 +N#Cc1cn(CC(=O)NCCc2c[nH]c3ccccc23)c2ccccc12 +COc1ccc2[nH]cc(CCNC(=O)Cn3ccc4ccccc43)c2c1 +O=C(Cn1ccc2ccccc21)NCCc1ccc(F)cc1 +CCc1nc2ccccc2n1CC(=O)NCCc1c[nH]c2ccccc12 +CCN1CCC(c2c[nH]c3ccc(F)cc23)CC1 +O=C(Cn1nc2c(cc1=O)CCCCC2)NCCc1cccc(F)c1 +CC(C#N)Cc1c(F)cc2cc[nH]c2c1F +CCOC(=O)CC(N)c1c(F)cc2cc[nH]c2c1F +CC#CCCc1c[nH]c2c(F)cc(F)cc12 +CC(C(=O)O)c1c(F)cc2cc[nH]c2c1F +CCC(C)(C)c1c[nH]c2c(F)cc(F)cc12 +CCOC(=O)C(C)Cc1c(F)cc2cc[nH]c2c1F +NC(CC(=O)O)c1c(F)cc2cc[nH]c2c1F +CC(C)(C)Cc1c[nH]c2c(F)cc(F)cc12 +CCCNCc1cc2cc(F)cc(F)c2[nH]1 +COC(=O)CCC(N)c1c(F)cc2cc[nH]c2c1F +NCC(C(=O)O)c1c(F)cc2cc[nH]c2c1F +CC(CC=O)c1c(F)cc2cc[nH]c2c1F +CNCC(O)c1c(F)cc2cc[nH]c2c1F +Fc1cc2cc[nH]c2c(F)c1C1CCNC1 +CCOC(=O)Cc1c(F)cc2cc[nH]c2c1F +N#CC(N)Cc1c(F)cc2cc[nH]c2c1F +CC(C)CNCc1cc2cc(F)cc(F)c2[nH]1 +COC(=O)Cc1c(F)cc2cc[nH]c2c1F +NC(Cc1c(F)cc2cc[nH]c2c1F)C(=O)O +CCOC(=O)C(=O)c1c(F)cc2cc[nH]c2c1F +N#CCC(N)c1c(F)cc2cc[nH]c2c1F +COC(=O)C(C)Cc1c(F)cc2cc[nH]c2c1F +Fc1cc2cc[nH]c2c(F)c1C1CCCN1 +CC(Cc1c(F)cc2cc[nH]c2c1F)C(=O)O +CCOC(=O)c1c(F)cc2cc[nH]c2c1F +CC(C)(C#N)Cc1c(F)cc2cc[nH]c2c1F +COC(=O)C(C)c1c(F)cc2cc[nH]c2c1F +NC(CCC(=O)O)c1c(F)cc2cc[nH]c2c1F +CC(C)C(C)c1c[nH]c2c(F)cc(F)cc12 +COC(C)(C)c1cc2cc(F)cc(F)c2[nH]1 +N#CCCC(N)c1c(F)cc2cc[nH]c2c1F +CCOC(=O)C(C)c1c(F)cc2cc[nH]c2c1F +COC(=O)C(N)Cc1c(F)cc2cc[nH]c2c1F +COC(=O)C(O)c1c(F)cc2cc[nH]c2c1F +CCOC(=O)C(CN)c1c(F)cc2cc[nH]c2c1F +COC(=O)CC(N)c1c(F)cc2cc[nH]c2c1F +COC(=O)Cc1c[nH]c2c(F)cc(F)cc12 +CCOC(=O)C(N)c1c(F)cc2cc[nH]c2c1F +CCOC(=O)C(O)c1c(F)cc2cc[nH]c2c1F +COC(=O)CCc1c(F)cc2cc[nH]c2c1F +O=S(=O)(Cl)Cc1c(F)cc2cc[nH]c2c1F +CC(C)NCc1cc2cc(F)cc(F)c2[nH]1 +CCOC(=O)C(N)Cc1c(F)cc2cc[nH]c2c1F +CCOC(=O)c1c[nH]c2c(F)cc(F)cc12 +CC(C)(CC#N)c1c(F)cc2cc[nH]c2c1F +CC(CCN)c1c(F)cc2cc[nH]c2c1F +CCOC(=O)CCCc1c(F)cc2cc[nH]c2c1F +Fc1cc2cc[nH]c2c(F)c1C1CCNCC1 +N#CCCCc1c(F)cc2cc[nH]c2c1F +O=C(O)C(O)c1c(F)cc2cc[nH]c2c1F +Fc1cc2cc[nH]c2c(F)c1C1CNCCO1 +CNCC(=O)c1c(F)cc2cc[nH]c2c1F +CC(C)(Cc1c(F)cc2cc[nH]c2c1F)C(=O)O +CC(C)(N)Cc1c(F)cc2cc[nH]c2c1F +CCOC(=O)c1cc2cc(F)cc(F)c2[nH]1 +CCOC(=O)C(C)(C)Cc1c(F)cc2cc[nH]c2c1F +CCOC(=O)CCC(N)c1c(F)cc2cc[nH]c2c1F +CCOC(=O)CC(C)(C)c1c(F)cc2cc[nH]c2c1F +CC(C)(CO)c1c(F)cc2cc[nH]c2c1F +N#CC(CN)c1c(F)cc2cc[nH]c2c1F +NCCCCc1c(F)cc2cc[nH]c2c1F +NC(C(=O)O)c1c(F)cc2cc[nH]c2c1F +O=C(O)C(=O)c1c(F)cc2cc[nH]c2c1F +NCCC(=O)c1c(F)cc2cc[nH]c2c1F +COC(=O)C(N)c1c(F)cc2cc[nH]c2c1F +COC(=O)CCCc1c(F)cc2cc[nH]c2c1F +COC(=O)CC(C)(C)c1c(F)cc2cc[nH]c2c1F +COC(=O)C(CN)c1c(F)cc2cc[nH]c2c1F +Fc1cc(F)c2[nH]cc(C3CCCC3)c2c1 +CCOC(=O)Cc1c[nH]c2c(F)cc(F)cc12 +COC(=O)C(C)(C)Cc1c(F)cc2cc[nH]c2c1F +CC(C)(CC(=O)O)c1c(F)cc2cc[nH]c2c1F +CCOC(=O)CCc1c(F)cc2cc[nH]c2c1F +COC(=O)C(=O)c1c(F)cc2cc[nH]c2c1F +Fc1cc2cc[nH]c2c(F)c1C1CCCNC1 +O=C(O)CCCc1c(F)cc2cc[nH]c2c1F +O=C(O)CCc1c(F)cc2cc[nH]c2c1F +Fc1cc2cc[nH]c2c(F)c1C1CCCCN1 +COc1ccc2[nH]c(C(=O)O)c(CCNC(C)=O)c2c1 +CCOc1ccc2[nH]c(C(=O)O)c(CCNC(C)=O)c2c1 +CC(=O)NCCc1c(C(=O)O)[nH]c2ccc(C(C)=O)cc12 +O=C(Cc1ccn[nH]1)NCCc1c[nH]c2ccc(Br)cc12 +O=C(CC1C=CCC1)NCCc1c[nH]c2ccccc12 +O=C(CC1C=CCC1)NCCc1c[nH]c2cc(F)ccc12 +O=C(CN1CCCC1=O)NCC(c1cccs1)c1c[nH]c2ccccc12 +COc1ccc2[nH]c(C(F)(F)F)c(CCNC(C)=O)c2c1 +O=C(CC1CCNCC1)NCCc1c(C(F)(F)F)[nH]c2ccccc12 +O=C(CN1CCNCC1)NCCc1c(C(F)(F)F)[nH]c2ccccc12 +Cc1ccc2c(CCNC(=O)Cc3cn4ccsc4n3)c[nH]c2c1 +O=C(Cc1cn2ccsc2n1)NCCc1c[nH]c2cc(F)ccc12 +CC(=O)NCCc1c[nH]c2ccc(OCC(O)CNC(C)(C)C)cc12 +CCNC(=O)CN1CCOCC12CCOC2 +O=C(Cc1ccc2c(c1)OCO2)NCCc1c[nH]c2cc(F)ccc12 +O=C(Cc1ccc2c(c1)OCC2)NCCc1c[nH]c2ccccc12 +COc1ccc2[nH]cc(CCNC(=O)Cc3ccc4c(c3)OCC4)c2c1 +O=C(Cc1ccc2c(c1)OCC2)NCCc1c[nH]c2ccc(Cl)cc12 +O=C(CC1CCc2ccccc21)NCCc1c[nH]c2ccccc12 +CCNC(=O)CN1C(=O)c2ccccc2S1(=O)=O +CN(C)CC1CN(CC(=O)NCCc2c[nH]c3ccccc23)CCO1 +COc1ccc2[nH]cc(CCNC(=O)CN3CCCCCC3=O)c2c1 +CC(=O)NCCc1c[nH]c2ccc(N)cc12 +O=C(CN1CCCCCC1)NCCc1c[nH]c2ccccc12 +O=C(CN1CC(n2cccn2)C1)NCCc1c[nH]c2ccccc12 +COc1cc2c(CCNC(C)=O)c[nH]c2cc1O +COc1ccc2[nH]cc(CCNC(C)=O)c2c1 +COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1 +COc1ccc2[nH]cc(CCNC(=O)CN3CSCC3=O)c2c1 +COc1ccc2[nH]cc(CCNC(=O)Cc3noc4ccccc34)c2c1 +COc1ccc2[nH]cc(CCNC(=O)Cc3n[nH]c4ccccc34)c2c1 +COc1cc2c(CCNC(C)=O)c[nH]c2cc1Cl +COc1ccc2[nH]cc(CCNC(=O)CN3CCNCC3)c2c1 +COc1ccc2[nH]c(Br)c(CCNC(C)=O)c2c1 +COc1ccc2[nH]cc(CCNC(=O)CC3CCNCC3)c2c1 +O=C(CC1CCNCC1)NCCc1c[nH]c2ccccc12 +O=C(CC1CCNCC1)NCCc1c[nH]c2cc(F)ccc12 +CCc1cccc2c(CCNC(=O)CC3CCNCC3)c[nH]c12 +O=C(CC1CCNCC1)NCCc1c[nH]c2c(Cl)cccc12 +Cc1ccc2c(CCNC(=O)CC3CCNCC3)c[nH]c2c1 +Cc1cccc2c(CCNC(=O)CC3CCNCC3)c[nH]c12 +Cn1cc(CCNC(=O)CC2CCNCC2)c2ccccc21 +Cc1ccc2[nH]cc(CCNC(=O)CC3CCNCC3)c2c1 +Cc1cccc2[nH]cc(CCNC(=O)CC3CCNCC3)c12 +O=C(CC1CCNCC1)NCCc1c[nH]c2cc(Cl)ccc12 +COc1cccc2[nH]cc(CCNC(=O)CC3CCNCC3)c12 +O=C(CC1CCNCC1)NCCc1c[nH]c2ccc(Cl)cc12 +CC(=O)NCCc1c[nH]c2ccc(OCC(=O)O)cc12 +COC(=O)Nc1ccc2[nH]cc(CCNC(C)=O)c2c1 +O=C(CN1C(=O)c2ccccc2C1=O)NCCc1c[nH]c2ccccc12 +CCNC(=O)CN1C(=O)c2ccccc2C1=O +O=C(CN1CCc2cncnc2C1)NCCc1c[nH]c2ccccc12 +O=C(CC1OCCc2ccccc21)NCCc1c[nH]c2cc(Cl)ccc12 +O=C(CN1CCNCC1)NCCc1c[nH]c2cc(Cl)ccc12 +Cc1ccc2[nH]cc(CCNC(=O)CN3CCNCC3)c2c1 +O=C(CC1CC2CCC1C2)NCCc1c[nH]c2ccccc12 +CC(=O)NCCc1c[nH]c2ccc([N+](=O)[O-])cc12 +CCNC(=O)CN1C(=O)CCOc2ccccc21 +O=C(Cn1cnc2sccc2c1=O)NCCc1c[nH]c2ccccc12 +O=C(CN1CCc2ccccc21)NCCc1c[nH]c2ccccc12 +O=C(Cn1ccnc1)NCCc1c[nH]c2ccccc12 +CC(=O)NC1CCN(CC(=O)NCCc2c[nH]c3ccccc23)CC1 +CCC(=O)N1CCN(CC(=O)NCCc2c[nH]c3ccccc23)CC1 +CC(=O)NCCc1c(Br)[nH]c2ccccc12 +CC(=O)NCCc1c[nH]c2ccc(OCC(O)CNC(C)C)cc12 +O=C(CC1Sc2ccccc2NC1=O)NCCc1c[nH]c2ccccc12 +CCNC(=O)CC1Sc2ccccc2NC1=O +CCNC(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O +Cc1cccc2c(CCNC(=O)CN3CCNCC3)c[nH]c12 +Cc1cccc2c(CCNC(=O)CC3CCNC3)c[nH]c12 +Cc1ccc2c(CCNC(=O)CN3CCNCC3)c[nH]c2c1 +Cc1ccc2c(CCNC(=O)Cc3cn4ccccc4n3)c[nH]c2c1 +Cc1ccc2c(CCNC(=O)CN3Cc4ccccc4C3)c[nH]c2c1 +Cn1cc(CCNC(=O)Cc2ccc3c(c2)CCO3)c2ccccc21 +O=C(CN1CSCC1=O)NCCc1c[nH]c2ccccc12 +O=C(CN1CSCC1=O)NCC(c1cccs1)c1c[nH]c2ccccc12 +O=C(CN1CCCCC1=O)NCCc1c[nH]c2ccccc12 +O=C(CN1CCCCC1=O)NCCc1c[nH]c2ccc(Cl)cc12 +O=C(CN1C(=O)NC2(CCCC2)C1=O)NCCc1c[nH]c2ccccc12 +CCNC(=O)CN1C(=O)NC2(CCCC2)C1=O +CCc1cccc2c(CCNC(=O)CN3CCNCC3)c[nH]c12 +O=C(CC1Oc2ccccc2NC1=O)NCCc1c[nH]c2ccccc12 +O=C(CC1CC(=O)Oc2ccccc21)NCCc1c[nH]c2ccccc12 +CCNC(=O)Cn1[nH]c(=O)c2ccccc2c1=O +O=C(CN1C(=O)COc2ccccc21)NCCc1c[nH]c2ccccc12 +CCNC(=O)CN1C(=O)COc2ccccc21 +O=C(Cn1sc2ccccc2c1=O)NCCc1c[nH]c2ccccc12 +O=C(Cc1noc2ccccc12)NCCc1c[nH]c2cc(F)ccc12 +O=C(CN1CCNCC1)NCCc1c[nH]c2cc(F)ccc12 +O=C(CC1CCS(=O)(=O)C1)NCCc1c[nH]c2cc(F)ccc12 +Cn1cc(CCNC(=O)CN2CCNCC2)c2ccccc21 +O=C(Cc1cccc2ccccc12)NCCc1c[nH]c2ccccc12 +CCNC(=O)Cc1cccc2ccccc12 +O=C(Cn1c(=O)cnc2ccccc21)NCCc1c[nH]c2ccccc12 +CCNC(=O)Cn1c(=O)cnc2ccccc21 +O=C(Cc1ccc2c(c1)OCCO2)NCCc1c[nH]c2ccccc12 +CCNC(=O)Cc1ccc2c(c1)OCCO2 +O=C(CN1CCNCC1)NCCc1c[nH]c2c(Cl)cccc12 +O=C(CN1CCN(CCCO)CC1)NCCc1c[nH]c2ccccc12 +CCNC(=O)CN1C(=O)NC2(CCCCCC2)C1=O +O=C(Cc1noc2ccccc12)NCCc1c[nH]c2ccccc12 +O=C(CC1=C2CCCCC2NC1=O)NCCc1c[nH]c2ccccc12 +CCNC(=O)CC1=C2CCCCC2NC1=O +O=C1NC(=S)NC(=O)C1=Cc1cc2ccccc2[nH]1 +CC(=O)NCCc1c[nH]c2ccc(Cl)cc12 +O=C(CN1CCNCC1)NCCc1c[nH]c2ccc(Cl)cc12 +CC(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12 +Cc1cccc2[nH]cc(CCNC(=O)CN3CCNCC3)c12 +O=C(Cc1ccc2c(c1)CCC2)NCCc1c[nH]c2ccccc12 +O=C(CN1C(=O)C2CC=CCC2C1=O)NCCc1c[nH]c2ccccc12 +CCNC(=O)CN1C(=O)NC2(CCCCC2)C1=O +CCNC(=O)CN1c2cccc3cccc(c23)S1(=O)=O +CC(=O)NCCc1c[nH]c2ccc(O)cc12 +COc1cccc2[nH]cc(CCNC(=O)CN3CCNCC3)c12 +O=C(Cc1ccc2c(c1)CCCC2)NCCc1c[nH]c2ccccc12 +CCNC(=O)Cc1ccc2c(c1)CCCC2 +O=C(Cn1cnc2ccsc2c1=O)NCCc1c[nH]c2ccccc12 +O=C(CN1Cc2ccccc2C1=O)NCCc1c[nH]c2ccccc12 +O=C(Cn1ccc(=O)[nH]c1=O)NCCc1c[nH]c2ccccc12 +O=C(CN1CC(=O)Oc2ccccc21)NCCc1c[nH]c2ccccc12 +O=C(CN1CCc2sccc2C1)NCCc1c[nH]c2ccccc12 +O=C(CN1CCn2ccnc2C1)NCCc1c[nH]c2ccccc12 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index 0000000..5afabd4 --- /dev/null +++ b/data/mpro/expanded-17.json @@ -0,0 +1 @@ +{"executionDate":"2020/03/13 14:25:52","executionTimeMillis":1904,"resultCount":41587,"parameters":{"hops":2,"hac":5,"rac":2},"queries":{"molecules":[{"id":"1","originalMol":"\n RDKit 3D\n\n 13 13 0 0 0 0 0 0 0 0999 V2000\n 9.8790 -5.4960 26.1730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4790 -4.3410 26.0680 S 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1910 -5.0190 26.2290 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4340 -3.4430 27.2120 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4960 -3.4980 24.5920 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7540 -3.0340 24.0580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5680 -1.8260 23.1510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8760 -1.0500 23.1440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9060 -1.4610 22.3160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1060 -0.7790 22.3180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2770 0.3180 23.1500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2420 0.7320 23.9810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0390 0.0410 23.9830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 2 3 2 0\n 2 4 2 0\n 2 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 2 0\n 8 13 1 0\n 9 10 1 0\n 13 12 2 0\n 10 11 2 0\n 11 12 1 0\nM END\n","smiles":"CS(=O)(=O)NCCc1ccccc1"},{"id":"2","originalMol":"\n RDKit 3D\n\n 16 17 0 0 0 0 0 0 0 0999 V2000\n 9.5220 5.3850 22.9640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6910 5.7360 23.8810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4660 6.3160 24.8740 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0740 5.3880 23.6220 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4920 4.6500 22.4510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1760 3.3750 22.9180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2100 2.3170 23.4570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1390 2.4870 24.3210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5720 1.3010 24.5250 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2360 0.3380 23.8210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0300 -1.0620 23.6930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8800 -1.8120 22.8830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9290 -1.1860 22.1980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1280 0.1820 22.3230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2670 0.9460 23.1470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7690 -1.8980 21.4040 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 2 0\n 7 15 1 0\n 8 9 1 0\n 15 10 2 0\n 15 14 1 0\n 9 10 1 0\n 10 11 1 0\n 11 12 2 0\n 12 13 1 0\n 13 14 2 0\n 13 16 1 0\nM END\n","smiles":"CC(=O)NCCc1c[nH]c2ccc(F)cc12"},{"id":"3","originalMol":"\n RDKit 3D\n\n 11 11 0 0 0 0 0 0 0 0999 V2000\n 10.1640 -0.7840 22.5400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2630 -0.1570 21.4780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5870 0.8590 20.9670 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0140 -0.7980 21.1040 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1560 -0.2070 20.0890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5230 -0.2650 18.7510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7670 0.2590 17.8050 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6370 0.8610 18.1030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1890 0.9760 19.4120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9640 0.4250 20.4340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5280 0.5220 21.8940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 5 6 2 0\n 5 10 1 0\n 6 7 1 0\n 10 9 2 0\n 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0\n 8 9 1 0\n 9 10 2 0\n 9 12 1 0\n 12 13 2 0\n 12 14 2 0\n 12 15 1 0\nM END\n","smiles":"CN1CCCc2ccc(S(N)(=O)=O)cc21"},{"id":"6","originalMol":"\n RDKit 3D\n\n 11 11 0 0 0 0 0 0 0 0999 V2000\n 8.9400 -0.0330 27.7960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0630 -0.5050 26.3550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1320 0.2510 25.7380 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9300 -0.2520 24.6430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5710 -1.3900 23.9310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3650 -1.8190 22.8780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5050 -1.0870 22.5650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4250 -1.5160 21.4290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.1170 -1.8210 20.5770 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7970 0.0400 23.3210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0140 0.4250 24.3230 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 1 0\n 4 5 2 0\n 4 11 1 0\n 5 6 1 0\n 11 10 2 0\n 6 7 2 0\n 7 8 1 0\n 7 10 1 0\n 8 9 3 0\nM END\n","smiles":"CCNc1ccc(C#N)cn1"},{"id":"7","originalMol":"\n RDKit 3D\n\n 18 19 0 0 0 0 0 0 0 0999 V2000\n 5.8590 3.5410 30.9720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0820 2.6750 29.8140 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2750 -1.8280 28.1560 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5170 1.3480 30.0440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9910 0.4280 28.2890 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8910 -1.7080 26.0080 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6200 0.5000 28.7990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7460 1.6860 28.3030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5080 2.5200 29.5440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5110 -0.6910 27.7460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3620 -0.4870 26.5040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0160 -1.6150 25.2290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5820 -2.7550 24.6800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7190 -2.6420 23.8940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3150 -1.4200 23.6410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5520 -1.3130 22.7880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7390 -0.2970 24.1970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6020 -0.3790 24.9810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 4 1 0\n 2 9 1 0\n 4 7 1 0\n 9 8 1 0\n 3 10 2 0\n 10 5 1 0\n 10 11 1 0\n 7 5 1 0\n 5 8 1 0\n 6 11 1 0\n 6 12 1 0\n 12 13 2 0\n 12 18 1 0\n 13 14 1 0\n 18 17 2 0\n 14 15 2 0\n 15 16 1 0\n 15 17 1 0\nM END\n","smiles":"Cc1ccc(OCC(=O)N2CCN(C)CC2)cc1"},{"id":"8","originalMol":"\n RDKit 3D\n\n 13 14 0 0 0 0 0 0 0 0999 V2000\n 9.0650 -4.7370 27.6980 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2630 -5.0400 26.3380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5520 -4.5380 25.9490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4810 -3.0380 25.6850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7300 -2.7840 24.4990 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6860 -1.6170 24.1270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0770 -1.2320 23.6120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9690 -0.1320 24.1710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2030 -0.0890 23.4410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2070 -1.2250 22.2850 S 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7550 -1.8900 22.5360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5600 -3.6210 24.3460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1750 -4.4830 25.5640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 2 3 1 0\n 2 13 1 0\n 3 4 1 0\n 13 12 1 0\n 4 5 1 0\n 5 6 1 0\n 5 12 1 0\n 6 7 1 0\n 7 8 1 0\n 7 11 2 0\n 8 9 2 0\n 11 10 1 0\n 9 10 1 0\nM END\n","smiles":"OC1CCN(Cc2ccsc2)CC1"},{"id":"9","originalMol":"\n RDKit 3D\n\n 16 17 0 0 0 0 0 0 0 0999 V2000\n 9.3500 0.5820 20.9010 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8190 -0.3940 21.3240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4750 -1.1740 22.3370 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7480 -0.7020 22.7950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9040 -1.0710 22.1280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1270 -0.5950 22.5680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1750 0.2530 23.6640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0060 0.6220 24.3230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7860 0.1450 23.8880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5250 -0.8400 20.8540 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7990 -0.1210 19.8290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5920 0.4820 20.1630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9180 1.1640 19.1550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4700 1.1840 17.8770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6140 0.5890 17.6110 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2940 -0.0560 18.5330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 10 1 0\n 3 4 1 0\n 10 11 1 0\n 4 5 2 0\n 4 9 1 0\n 5 6 1 0\n 9 8 2 0\n 6 7 2 0\n 7 8 1 0\n 11 12 2 0\n 11 16 1 0\n 12 13 1 0\n 16 15 2 0\n 13 14 2 0\n 14 15 1 0\nM END\n","smiles":"O=C(Nc1ccccc1)Nc1cccnc1"},{"id":"10","originalMol":"\n RDKit 3D\n\n 18 19 0 0 0 0 0 0 0 0999 V2000\n 3.0170 1.3310 24.2360 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0520 2.1780 23.3930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1930 2.3160 22.5030 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3250 1.4190 22.5760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9940 0.1890 21.7350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4150 0.3110 20.2710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4820 -0.4590 19.8050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8600 -0.3400 18.4740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2220 0.4740 17.6640 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1900 1.2110 18.0800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7430 1.1700 19.3970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9740 3.1250 23.1900 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7790 3.1640 24.0060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6740 4.6020 24.5210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6450 4.8530 25.2350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8170 4.5440 24.3130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7660 3.1150 23.7900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4170 2.7610 23.1560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 12 1 0\n 3 4 1 0\n 13 12 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 2 0\n 6 11 1 0\n 7 8 1 0\n 11 10 2 0\n 8 9 2 0\n 9 10 1 0\n 13 14 1 0\n 13 18 1 0\n 14 15 1 0\n 18 17 1 0\n 15 16 1 0\n 16 17 1 0\nM END\n","smiles":"O=C(NCCc1ccncc1)NC1CCCCC1"},{"id":"11","originalMol":"\n RDKit 3D\n\n 16 17 0 0 0 0 0 0 0 0999 V2000\n 9.3830 0.8760 21.0230 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8150 0.1360 21.7590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3930 -0.3170 23.0940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9190 -0.3100 23.0710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4420 -1.3750 22.1110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9510 -1.5510 22.2110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4350 -1.7070 23.6420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9210 -0.5420 24.4710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4050 -0.5680 24.4890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5350 -0.3690 21.3780 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9680 0.0670 20.1430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7290 0.6970 20.1920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2090 1.1130 18.9670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9450 0.8930 17.8140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1270 0.2980 17.8450 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6630 -0.1160 18.9630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 10 1 0\n 4 3 1 0\n 10 11 1 0\n 4 5 1 0\n 4 9 1 0\n 5 6 1 0\n 9 8 1 0\n 6 7 1 0\n 7 8 1 0\n 11 12 2 0\n 11 16 1 0\n 12 13 1 0\n 16 15 2 0\n 13 14 2 0\n 14 15 1 0\nM END\n","smiles":"O=C(CC1CCCCC1)Nc1cccnc1"},{"id":"12","originalMol":"\n RDKit 3D\n\n 13 14 0 0 0 0 0 0 0 0999 V2000\n 10.3170 3.0110 22.2490 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5290 1.7710 22.2430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1930 1.2720 21.1890 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1480 1.1080 23.6100 C 0 0 1 0 0 0 0 0 0 0 0 0\n 7.8240 1.0110 23.7650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4350 -0.4970 23.3480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8030 -1.1880 23.0060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7260 -0.4540 23.6850 C 0 0 1 0 0 0 0 0 0 0 0 0\n 11.1510 -0.5360 23.0850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1570 0.3870 23.4630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4110 0.1800 22.8360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2160 -1.2120 21.7920 S 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5290 -1.5290 22.1590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 4 2 1 6\n 4 5 1 0\n 4 8 1 0\n 5 6 1 0\n 8 7 1 0\n 8 9 1 6\n 6 7 1 0\n 9 10 1 0\n 9 13 2 0\n 10 11 2 0\n 13 12 1 0\n 11 12 1 0\nM END\n","smiles":"NC(=O)C1CCCC1c1ccsc1"},{"id":"13","originalMol":"\n RDKit 3D\n\n 11 11 0 0 0 0 0 0 0 0999 V2000\n 9.5010 5.0330 22.9960 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5900 0.9820 23.1250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3470 5.0850 25.2990 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3510 1.0470 23.7700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7070 6.0420 23.5030 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8100 2.3190 24.0390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4810 3.5080 23.6750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7250 3.3780 23.0400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2860 2.1310 22.7660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3900 -0.7680 22.6610 Br 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8200 5.0300 23.9710 S 0 0 0 0 0 0 0 0 0 0 0 0\n 11 1 1 0\n 11 3 2 0\n 11 5 2 0\n 11 7 1 0\n 2 4 2 0\n 2 9 1 0\n 2 10 1 0\n 4 6 1 0\n 9 8 2 0\n 6 7 2 0\n 7 8 1 0\nM END\n","smiles":"NS(=O)(=O)c1ccc(Br)cc1"},{"id":"14","originalMol":"\n RDKit 3D\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n 3.7850 2.0230 19.5670 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7510 1.1870 19.1560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1930 0.1020 19.9560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1180 -0.7710 19.5310 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6310 -0.5440 18.2750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2960 0.4610 17.4430 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3600 1.3160 17.8780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 7 1 0\n 3 4 1 0\n 7 6 2 0\n 4 5 2 0\n 5 6 1 0\nM END\n","smiles":"Nc1cncnc1"},{"id":"15","originalMol":"\n RDKit 3D\n\n 15 16 0 0 0 0 0 0 0 0999 V2000\n 9.9560 1.4220 21.3550 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8170 0.4550 21.9630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3620 -5.9270 25.4100 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6490 -0.6980 22.7510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2640 -1.8400 22.3260 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9450 -0.5990 23.9390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5930 -4.0990 25.2400 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8740 -1.7100 24.7730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5130 -2.9150 24.4150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1850 -2.9020 23.1470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9550 -5.4170 24.6470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9660 -5.9220 23.5900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5010 -5.7070 24.0110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3510 -4.8000 26.2520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7670 -4.2080 26.4740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 3 0\n 2 4 1 0\n 4 5 2 0\n 4 6 1 0\n 3 13 1 0\n 3 14 1 0\n 13 12 1 0\n 14 15 1 0\n 5 10 1 0\n 6 8 2 0\n 10 9 2 0\n 8 9 1 0\n 7 9 1 0\n 7 11 1 0\n 7 15 1 0\n 11 12 1 0\nM END\n","smiles":"N#Cc1ccc(N2CCCOCC2)cn1"},{"id":"16","originalMol":"\n RDKit 3D\n\n 19 21 0 0 0 0 0 0 0 0999 V2000\n 13.9130 -1.2590 23.2230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5110 -0.9700 23.5310 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1000 1.2550 21.1530 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6150 -1.9330 22.8770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9240 -0.2280 22.6330 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1650 -1.5840 23.1190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7830 0.2880 17.8390 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7420 0.7360 23.3590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7860 1.4690 18.5050 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1970 0.4050 23.1350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1590 0.1020 21.5780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3780 -1.0090 20.8940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5260 -0.4030 19.8320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7680 -0.4040 18.4910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8860 0.7470 18.7550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0720 1.8050 19.5870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4050 1.4630 20.8980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5480 0.7300 21.1350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3230 0.3480 20.0330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 4 1 0\n 2 10 1 0\n 4 6 1 0\n 10 8 1 0\n 3 11 2 0\n 11 5 1 0\n 11 12 1 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\ No newline at end of file diff --git a/data/mpro/featurestein.p b/data/mpro/featurestein.p new file mode 100644 index 0000000..df55eb2 Binary files /dev/null and b/data/mpro/featurestein.p differ diff --git a/src/nextflow/xchem/featurestein.nf b/src/nextflow/xchem/featurestein.nf new file mode 100644 index 0000000..e29f697 --- /dev/null +++ b/src/nextflow/xchem/featurestein.nf @@ -0,0 +1,73 @@ +#!/usr/bin/env nextflow + +params.inputs = "data/mpro/poses.sdf.gz" +params.fragments = "data/mpro/hits-17.sdf.gz" +params.chunk = 5000 +params.limit = 0 +params.digits = 4 + +inputs = file(params.inputs) +fragments = file(params.fragments) + +process generate_feat_maps { + + container 'informaticsmatters/rdkit_pipelines:latest' + + input: + file fragments + + output: + file 'featurestein.p' into fmaps + + """ + python -m pipelines.xchem.featurestein-generate -i '$fragments' -f featurestein.p + """ +} + +process splitter { + + container 'informaticsmatters/rdkit_pipelines:latest' + + input: + file inputs + + output: + file 'inputs_part*.sdf.gz' into inputs_parts mode flatten + + """ + python -m pipelines_utils_rdkit.filter -i '$inputs' -c $params.chunk -l $params.limit -d $params.digits -o 'inputs_part_' -of sdf + """ +} + +process score { + + container 'informaticsmatters/rdkit_pipelines:latest' + + input: + file part from inputs_parts + file fmaps + + output: + file 'scored_part*.sdf' into scored_parts + + """ + python -m pipelines.xchem.featurestein-score -i '$part' -f '$fmaps' -o '${part.name.replace('inputs', 'scored')[0..-8]}' -of sdf --no-gzip + """ +} + +process joiner { + + container 'informaticsmatters/rdkit_pipelines:latest' + + publishDir ".", mode: 'move' + + input: + file parts from scored_parts.collect() + + output: + file 'featurestein_scored.sdf.gz' + + """ + cat $parts | gzip > featurestein_scored.sdf.gz + """ +} diff --git a/src/nextflow/xchem/prepare-tether.nf b/src/nextflow/xchem/prepare-tether.nf new file mode 100644 index 0000000..72ef86a --- /dev/null +++ b/src/nextflow/xchem/prepare-tether.nf @@ -0,0 +1,40 @@ +#!/usr/bin/env nextflow + +params.candidates = "data/mpro/expanded-17.json" +params.chunk = 1000 +params.limit = 0 +params.digits = 4 +params.generate_filenames = false + +candidates = file(params.candidates) + +process split_json { + + container 'informaticsmatters/rdkit_pipelines:latest' + + input: + file candidates + + output: + file '*.smi' into smiles + file '*.mol' into mols + + """ + python -m pipelines.xchem.split_fragnet_candidates -i '$candidates' ${params.generate_filenames ? '--generate-filenames' : ''} + """ +} + +process tether { + + container 'informaticsmatters/rdkit_pipelines:latest' + + input: + file smiles from smiles.flatten() //collect().toSortedList().flatten() + file mol from mols.flatten() //collect().toSortedList().flatten() + + output: + file 'Tethered_*.sdf' + """ + python -m pipelines.xchem.prepare_tether --smi '$smiles' --mol '$mol' -o 'Tethered_${smiles.name[0..-5]}' + """ +} diff --git a/src/nextflow/rdkit/xcos.nf b/src/nextflow/xchem/xcos.nf similarity index 83% rename from src/nextflow/rdkit/xcos.nf rename to src/nextflow/xchem/xcos.nf index 22b539d..ade0ed6 100644 --- a/src/nextflow/rdkit/xcos.nf +++ b/src/nextflow/xchem/xcos.nf @@ -1,7 +1,7 @@ #!/usr/bin/env nextflow -params.inputs = "data/mpro/poses.sdf" -params.fragments = "data/mpro/hits-17.sdf" +params.inputs = 'data/mpro/poses.sdf.gz' +params.fragments = 'data/mpro/hits-17.sdf.gz' params.chunk = 500 params.limit = 0 params.digits = 4 @@ -36,7 +36,7 @@ process xcos { file 'scored_part*.sdf' into scored_parts """ - python -m pipelines.rdkit.xcos -i '$part' -f '$fragments' -o '${part.name.replace('inputs', 'scored')[0..-8]}' -of sdf --no-gzip + python -m pipelines.xchem.xcos -i '$part' -f '$fragments' -o '${part.name.replace('inputs', 'scored')[0..-8]}' -of sdf --no-gzip """ } @@ -53,6 +53,6 @@ process joiner { file 'xcos_scored.sdf.gz' """ - cat '$parts' | gzip > xcos_scored.sdf.gz + cat $parts | gzip > xcos_scored.sdf.gz """ } diff --git a/src/python/pipelines/xchem/__init__.py b/src/python/pipelines/xchem/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/src/python/pipelines/rdkit/featurestein-generate.py b/src/python/pipelines/xchem/featurestein-generate.py similarity index 97% rename from src/python/pipelines/rdkit/featurestein-generate.py rename to src/python/pipelines/xchem/featurestein-generate.py index 182f276..b1aed07 100644 --- a/src/python/pipelines/rdkit/featurestein-generate.py +++ b/src/python/pipelines/xchem/featurestein-generate.py @@ -150,6 +150,9 @@ def process(inputs, fname): def main(): + # Example usage: + # python -m pipelines.xchem.featurestein-generate -i ../../data/mpro/hits-17.sdf.gz -f mpro-fstein.p + global fmaps parser = argparse.ArgumentParser(description='FeatureStein generation with RDKit') diff --git a/src/python/pipelines/rdkit/featurestein-generate.test b/src/python/pipelines/xchem/featurestein-generate.test similarity index 100% rename from src/python/pipelines/rdkit/featurestein-generate.test rename to src/python/pipelines/xchem/featurestein-generate.test diff --git a/src/python/pipelines/rdkit/featurestein-score.py b/src/python/pipelines/xchem/featurestein-score.py similarity index 86% rename from src/python/pipelines/rdkit/featurestein-score.py rename to src/python/pipelines/xchem/featurestein-score.py index cb5f93d..9565260 100644 --- a/src/python/pipelines/rdkit/featurestein-score.py +++ b/src/python/pipelines/xchem/featurestein-score.py @@ -95,11 +95,15 @@ def process(inputs, writer): def main(): + # Example usage + # python -m pipelines.xchem.featurestein-score -i ../../data/mpro/poses.sdf.gz -f mpro-fstein.p -o fstein + global fmaps parser = argparse.ArgumentParser(description='FeatureStein scoring with RDKit') parameter_utils.add_default_io_args(parser) parser.add_argument('-f', '--feat-map', help='Feature Map pickle to score with') + parser.add_argument('--no-gzip', action='store_true', help='Do not compress the output (STDOUT is never compressed') parser.add_argument('--metrics', action='store_true', help='Write metrics') @@ -118,12 +122,13 @@ def main(): fmaps = pickle.load(pkl_file) utils.log('FeatureMap has', fmaps.GetNumFeatures(), "features") - inputs_file,output,inputs_supplr,writer,output_base = rdkit_utils. \ - default_open_input_output(args.input, args.informat, args.output, - 'featurestein', args.outformat, - valueClassMappings=clsMappings, - datasetMetaProps=datasetMetaProps, - fieldMetaProps=fieldMetaProps) + inputs_file, inputs_supplr = rdkit_utils.default_open_input(args.input, args.informat) + output, writer, output_base = rdkit_utils.default_open_output(args.output, + 'featurestein', args.outformat, + valueClassMappings=clsMappings, + datasetMetaProps=datasetMetaProps, + fieldMetaProps=fieldMetaProps, + compress=not args.no_gzip) # this does the processing total, success, errors = process(inputs_supplr, writer) diff --git a/src/python/pipelines/rdkit/featurestein-score.test b/src/python/pipelines/xchem/featurestein-score.test similarity index 86% rename from src/python/pipelines/rdkit/featurestein-score.test rename to src/python/pipelines/xchem/featurestein-score.test index cc395d2..a3bf034 100644 --- a/src/python/pipelines/rdkit/featurestein-score.test +++ b/src/python/pipelines/xchem/featurestein-score.test @@ -8,7 +8,7 @@ // reading from STDIN and writing to STDOUT test_featurestein_score = [ - command: '''python -m pipelines.rdkit.featurestein-score + command: '''python -m pipelines.xchem.featurestein-score -i ${PIN}/mpro/poses.sdf.gz -f ${PIN}/mpro/featurestein.p -o ${POUT}fstein''', diff --git a/src/python/pipelines/xchem/prepare_tether.py b/src/python/pipelines/xchem/prepare_tether.py new file mode 100644 index 0000000..9e1da0c --- /dev/null +++ b/src/python/pipelines/xchem/prepare_tether.py @@ -0,0 +1,521 @@ +#!/usr/bin/env python + +# Copyright 2020 Informatics Matters Ltd. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +import argparse, os, sys, json, traceback, time +import multiprocessing + +from rdkit import Chem +from rdkit.Chem import AllChem +from rdkit.Chem import rdFMCS +from rdkit.Chem.rdMolAlign import * +from rdkit.Chem.rdForceFieldHelpers import * + +from rdkit import RDLogger +from rdkit import rdBase + +from pipelines.dimorphite.dimorphite_dl import run_with_mol_list + + +def log(*args, **kwargs): + """Log output to STDERR + """ + print(*args, file=sys.stderr, ** kwargs) + +def enumerate_charges(mol, min_ph, max_ph): + """ + Enumerate the charge states of this mol + :param mol: + :return: + """ + + mol_list = [ mol ] + protonated_mols = run_with_mol_list(mol_list, min_ph=min_ph, max_ph=max_ph) + + return protonated_mols + +chunk_size = 0 +write_count = 0 +file_count = 0 +writer = None +embedding_failures_file = None + +def get_writer(outfile_base): + + global writer + global write_count + global file_count + + if not writer: + writer = Chem.SDWriter(outfile_base + '_' + f'{file_count:03}' + '.sdf') + + if write_count <= chunk_size: + # print(' Using existing writer for', id, writer) + return writer + + # we need to create a new writer + # re-set the molecule count + write_count = 0 + # close the old writer + print('Closing writer', file_count) + writer.close() + file_count += 1 + + writer = Chem.SDWriter(outfile_base + '_' + f'{file_count:03}' + '.sdf') + #print(' Using new writer for', id, writer) + return writer + +def get_h_bonds(atom): + l = [] + for b in atom.GetBonds(): + o = b.GetOtherAtom(atom) + if o.GetAtomicNum() == 1: + l.append(b.GetIdx()) + return tuple(l) + +def get_num_h_neighbours(atom): + count = 0 + for n in atom.GetNeighbors(): + if n.GetAtomicNum() != 1: + count += 1 + return len(atom.GetNeighbors()) - count + +def count_h_attachments_for_match(mol, match): + res = [] + for m in match: + atom = mol.GetAtomWithIdx(m) + res.append(get_num_h_neighbours(atom)) + return tuple(res) + +def count_h_attachements_for_mol(mol, match): + molh = Chem.AddHs(mol) + res = [] + for m in match: + atom = molh.GetAtomWithIdx(m) + if atom.GetAtomicNum() != 1: + res.append(get_num_h_neighbours(atom)) + return tuple(res) + +def count_attachments(mol, match): + res = [] + for m in match: + atom = mol.GetAtomWithIdx(m) + res.append(get_h_bonds(atom)) + return tuple(res) + +num_swap_success = 0 +embedding_failures = 0 + +def do_embed(new_mol, coord_map, ret_vals): + ci = AllChem.EmbedMolecule(new_mol, coordMap=coord_map, ignoreSmoothingFailures=True) + ret_vals['ci'] = ci + ret_vals['mol'] = new_mol + +def do_embed_with_timeout(new_mol, coord_map, timout_secs): + manager = multiprocessing.Manager() + ret_values = manager.dict() + p = multiprocessing.Process(target=do_embed, name="EmbedMolecule", args=(new_mol, coord_map, ret_values)) + p.start() + p.join(timout_secs) + # If thread is active + if p.is_alive(): + print(" Embedding is still running after", timout_secs, "seconds... let's kill it...") + p.terminate() + p.join() + ci = -1 + mol = None + else: + ci = ret_values['ci'] + mol = ret_values['mol'] + return ci, mol + +# This is the rdkit ConstrainedEmbed function from AllChem +# Have edited to make it a bit shorter by deleting the instructions +def multi_constrained_embed(mol, target, mcsQuery, getForceField=UFFGetMoleculeForceField, timout_embed_secs=5): + + global num_swap_success + global embedding_failures + + t0 = time.time() + + print(Chem.MolToSmiles(mol), Chem.MolToSmarts(mcsQuery)) + + # In original constrained function, only a single match was found. + # Here we look for multiple matches + molMatches = mol.GetSubstructMatches(mcsQuery, uniquify=False) + if not molMatches: + raise ValueError("molecule doesn't match the MCS") + targetMatches = target.GetSubstructMatches(mcsQuery, uniquify=True) + if not targetMatches: + raise ValueError("target doesn't match the MCS") + print(' Found', len(molMatches), 'SSS matches to mol and', len(targetMatches), 'to target') + + # use the first target match for now + targetMatch = targetMatches[0] + print(' Target match:', targetMatch) + + mols_matches = [] + + hs_for_core = count_h_attachements_for_mol(target, targetMatch) + print(' COREHS', hs_for_core) + + # loop over our matches + nhas = [] + + for molMatch in molMatches: + # print(' Match lengths:', len(targetMatch), len(molMatch)) + nha = count_h_attachments_for_match(mol, molMatch) + atoms_to_switch = [] + if nha in nhas: + print(' NHA', nha, 'SSS', molMatch, 'EXISTING') + continue + else: + nhas.append(nha) + for idx in range(len(hs_for_core)): + hs_on_core_atoms = hs_for_core[idx] + hs_on_matched_atoms = nha[idx] + # check if the number of H atoms is different e.g. the atom is substituted compared to the core + if hs_on_core_atoms != hs_on_matched_atoms: + #print(' ',idx, hs_on_core_atoms, hs_on_matched_atoms,c) + # Do we have at least one H on the atom - if so there is potential for swapping the substitutions + if hs_on_matched_atoms > 0: + atomidx = molMatch[idx] + atom = mol.GetAtomWithIdx(atomidx) + free_atoms = [] + free_symbols = [] + tethered_atoms = [] + tethered_symbols = [] + for other_atom in atom.GetNeighbors(): + o_idx = other_atom.GetIdx() + o_sym = other_atom.GetSymbol() + str(other_atom.GetIdx()) + if other_atom.GetIdx() in molMatch: + #print(' tethered', o_sym) + tethered_atoms.append(o_idx) + tethered_symbols.append(o_sym) + else: + #print(' free', o_sym) + free_atoms.append(o_idx) + free_symbols.append(o_sym) + print(' Atom:', atom.GetSymbol() + str(atomidx), 'Free:', free_symbols, 'Tethered:', tethered_symbols) + # Include if there are 2 or more tethered atoms + # - otherwise it's free to rotate + if len(tethered_atoms) > 1: + #print(' GT1') + atoms_to_switch.append((idx, atomidx, molMatch[idx], hs_on_matched_atoms, tuple(free_atoms), tuple(tethered_atoms))) + + # Handle the special case of where there is only one tether but the bond is not rotatable + # e.g. a double bond, but not a methyl group where the 3 Hs are equivalent + if len(tethered_atoms) == 1: + #print(' EQ1') + bond = mol.GetBondBetweenAtoms(molMatch[idx], tethered_atoms[0]) + if bond: # should always be one, but just in case + # Don't know how to ask if a bond is rotatable. + # So instead ask if it is a double bond which won't be rotatable + if bond.GetBondType() == Chem.BondType.DOUBLE: + print(' NON-ROTATABLE', bond.GetBondType(), atom.GetSymbol() + '->' + bond.GetOtherAtom(atom).GetSymbol()) + atoms_to_switch.append((idx, atomidx, molMatch[idx], hs_on_matched_atoms, tuple(free_atoms), tuple(tethered_atoms))) + + print(' NHA', nha, 'SSS', molMatch, 'NEW', atoms_to_switch) + + free_counts = [] + for atom in mol.GetAtoms(): + free_count = 0 + for other_atom in atom.GetNeighbors(): + if other_atom.GetIdx() not in molMatch: + free_count += 1 + free_counts.append(free_count) + + + mols_to_embed = enumerate_undefined_chirals(mol, free_counts) + + timout_embed_secs = 5 + for new_mol in mols_to_embed: + # print(' Target match:', targetMatch) + # print(' Candid match:', molMatch) + coordMap={} + algMap = [] + targetConf = target.GetConformer(-1) + for i, idxI in enumerate(targetMatch): + # coordMap[idxI] = coreConf.GetAtomPosition(i) + coordMap[molMatch[i]] = targetConf.GetAtomPosition(idxI) + algMap.append((molMatch[i], targetMatch[i])) + #print(' CoordMap:', dump_coord_map(coordMap)) + + + try: + # ci = AllChem.EmbedMolecule(new_mol, coordMap=coordMap, ignoreSmoothingFailures=True) + ci, new_mol = do_embed_with_timeout(new_mol, coordMap, timout_embed_secs) + + if ci < 0: + print(' WARNING: Could not embed molecule.') + embedding_failures += 1 + else: + print('conf id', ci, 'num_confs', new_mol.GetNumConformers()) + # rotate the embedded conformation onto the core: + rms = AlignMol(new_mol, target, atomMap=algMap) + + # process the original embedded molecule + minimize_mol(new_mol, target, molMatch, targetMatch, algMap, getForceField) + mols_matches.append((new_mol, molMatch)) + except: + embedding_failures += 1 + print(' ERROR: Failed to Embed molecule') + traceback.print_exc() + + if not mols_matches: + # all embedding failed. Maybe due to troublesome stereo with highly constrained structures + # so let's do one last attempt without the stereo + #ci = AllChem.EmbedMolecule(mol, coordMap=coordMap, ignoreSmoothingFailures=True) + ci, mol = do_embed_with_timeout(mol, coordMap, timout_embed_secs) + if ci < 0: + print('WARNING: Could not embed molecule.') + embedding_failures += 1 + else: + # rotate the embedded conformation onto the core: + rms = AlignMol(mol, target, atomMap=algMap) + + # process the original embedded molecule + minimize_mol(mol, target, molMatch, targetMatch, algMap, getForceField) + mols_matches.append((mol, molMatch)) + + t1 = time.time() + #print(' Embedding took:', t1 - t0) + # Return a list of tuples of (mol, match) + return mols_matches + +def dump_coord_map(coordMap): + res = '' + for idx, point in coordMap.items(): + res += str(idx) + '->[' + str(point.x) + ',' + str(point.y) + ',' + str(point.z) + '] ' + return res + +def enumerate_undefined_chirals(mol, free_counts): + """ + Enumerate undefined chiral centres that are points of substitution. + Chiral centres that are already specifically defined are left untouched. + :param mol: The mol to enumerate + :param atoms_to_switch: The points of substitution + :return: + """ + + global num_swap_success + + chiral_targets = [] + chiral_centers = Chem.FindMolChiralCenters(mol, force=True, includeUnassigned=True) + print(' Chiral centers:', chiral_centers, 'Free atom counts:', free_counts) + + for i, cc in enumerate(chiral_centers): + if cc[1] == '?': # only enumerate if the stereo is undefined + if free_counts[i] > 1: # only enumerate if there are at least 2 free atoms + chiral_targets.append(cc[0]) + + if chiral_targets: + mols_to_embed = [] + mol_cw = Chem.RWMol(mol) + mol_cw.GetAtomWithIdx(chiral_targets[0]).SetChiralTag(Chem.ChiralType.CHI_TETRAHEDRAL_CW) + mols_to_embed.append(mol_cw) + mol_ccw = Chem.RWMol(mol) + mol_ccw.GetAtomWithIdx(chiral_targets[0]).SetChiralTag(Chem.ChiralType.CHI_TETRAHEDRAL_CCW) + mols_to_embed.append(mol_ccw) + for j in range(1, len(chiral_targets)): + new_enum_mols = [] + for m in mols_to_embed: + nm1 = Chem.RWMol(m) + nm1.GetAtomWithIdx(chiral_targets[j]).SetChiralTag(Chem.ChiralType.CHI_TETRAHEDRAL_CW) + new_enum_mols.append(nm1) + nm2 = Chem.RWMol(m) + nm2.GetAtomWithIdx(chiral_targets[j]).SetChiralTag(Chem.ChiralType.CHI_TETRAHEDRAL_CCW) + new_enum_mols.append(nm2) + mols_to_embed = new_enum_mols + num_swap_success += len(mols_to_embed) + else: + mols_to_embed = [Chem.RWMol(mol)] + print(' Mols to embed:', len(mols_to_embed)) + return mols_to_embed + +def minimize_mol(mol, target, molMatch, targetMatch, algMap, getForceField): + + ff = getForceField(mol, confId=-1) + conf = target.GetConformer() + for i, atIdx in enumerate(targetMatch): + p = conf.GetAtomPosition(atIdx) + pIdx = ff.AddExtraPoint(p.x, p.y, p.z, fixed=True) - 1 + ff.AddDistanceConstraint(pIdx, molMatch[i], 0, 0, 100.0) + ff.Initialize() + n = 4 + more = ff.Minimize(energyTol=1e-4, forceTol=1e-3) + while more and n: + more = ff.Minimize(energyTol=1e-4, forceTol=1e-3) + n -= 1 + # realign + rms = AlignMol(mol, target, atomMap=algMap) + mol.SetDoubleProp('EmbedRMS', rms) + +def execute(smi, hit_molfile, outfile_base, min_ph=None, max_ph=None, max_inputs=0, max_outputs=0, modulus=0, timout_embed_secs=5): + + global write_count + + GetFF=lambda x,confId=-1:AllChem.MMFFGetMoleculeForceField(x,AllChem.MMFFGetMoleculeProperties(x),confId=confId) + + hit = Chem.MolFromMolFile(hit_molfile) + + num_mols = 0 + num_processed = 0 + num_outputs = 0 + num_errors = 0 + complete_failures = 0 + + with open(smi, 'r') as fsmi: + + for line in fsmi: + t0 = time.time() + + smiles = line.strip() + + if 0 < modulus and num_mols % modulus != 0: + num_mols += 1 + continue + + if 0 < max_inputs <= num_mols: + break + + if 0 < max_outputs <= num_processed: + break + + num_mols += 1 + num_processed += 1 + num_added = 0 + + w = get_writer(outfile_base) + + print('Processing', num_mols, num_processed, smiles, Chem.MolToSmiles(hit)) + + try: + mol = Chem.MolFromSmiles(smiles) + + if min_ph and max_ph: + enumerated_mols = enumerate_charges(mol, min_ph, max_ph) + print(' Enumerated', len(enumerated_mols), [Chem.MolToSmiles(x) for x in enumerated_mols]) + else: + enumerated_mols = [mol] + + mcs0 = rdFMCS.FindMCS([hit, mol], completeRingsOnly=True, matchValences=False, ringMatchesRingOnly=True, + atomCompare=rdFMCS.AtomCompare.CompareAny, bondCompare=rdFMCS.BondCompare.CompareAny) + #mcs0 = rdFMCS.FindMCS([hit, mol], completeRingsOnly=True, matchValences=False, ringMatchesRingOnly=False) + mcsQuery = Chem.MolFromSmarts(mcs0.smartsString) + + count = 0 + for ligand in enumerated_mols: + molh = Chem.AddHs(ligand) + # mol_match_tuple = MultiConstrainedEmbed(molh, queryMol, getForceField=GetFF) + mol_match_tuple = multi_constrained_embed(molh, hit, mcsQuery, timout_embed_secs=timout_embed_secs) + print(' ', len(mol_match_tuple), 'mols tethered') + + for t_mol, match in mol_match_tuple: + count += 1 + t_mol.SetProp('_Name', smiles) + t_mol.SetIntProp('Index', count) + if hit.HasProp('_Name'): + t_mol.SetProp('Hit', hit.GetProp('_Name')) + else: + t_mol.SetProp('Hit', hit_molfile[:-4]) + tethers = ','.join([str(x + 1) for x in match]) + t_mol.SetProp('TETHERED ATOMS', tethers) + # print(' Tethers: ', tethers) + + w.write(t_mol) + write_count += 1 + num_outputs += 1 + num_added += 1 + + except Exception as e: + num_errors += 1 + print(' Error: ', smiles, e) + traceback.print_exc() + + t1 = time.time() + print(' processed mol', num_processed, 'in', t1-t0, 'secs. Generated', num_added, 'mols') + if num_added == 0: + embedding_failures_file.write(line) + embedding_failures_file.flush() + complete_failures += 1 + + w.close() + + print('Totals - inputs:', num_mols, 'processed:', num_processed, 'outputs:', num_outputs, 'chiral swaps:', num_swap_success, 'errors:', num_errors, 'embed failures:', embedding_failures, 'failures:', complete_failures, 'files:', file_count + 1) + +def main(): + """ + Example usage: + python scripts/transfs/prepare-tether-v3.py --smi Mpro-x0072_0.smi --mol Mpro-x0072_0.mol -o TETHERED --max-inputs 500 --chunk-size 1000 + + :return: + """ + + global chunk_size + global embedding_failures_file + + # Suppress basic RDKit logging... + RDLogger.logger().setLevel(RDLogger.ERROR) + print('RDKit version:', rdBase.rdkitVersion) + + parser = argparse.ArgumentParser(description='Tether prep - prepare candidates for docking') + + parser.add_argument('--smi', help='SMILES containing the expanded candidates for a hit)') + parser.add_argument('--mol', help='Molfile containing the hit to tether to)') + parser.add_argument('-o', '--outfile', default='Tethered', help='Base name for results SDF file (will generate something like Tethered_Mpro-x0072_000.sdf)') + parser.add_argument('--min-ph', type=float, help='The min pH to consider') + parser.add_argument('--max-ph', type=float, help='The max pH to consider') + parser.add_argument('-c', '--chunk-size', type=int, default=200, help='Chunk size for files') + parser.add_argument('--max-inputs', type=int, default=0, help='Max number of molecules to process') + parser.add_argument('--max-outputs', type=int, default=0, help='Max number of records to output') + parser.add_argument('--modulus', type=int, default=0, help='Process only mols with this modulus') + parser.add_argument('--timeout-embed', type=int, default=5, help='Timeout in seconds to apply to limit embedding') + + + args = parser.parse_args() + log("Tether prep args: ", args) + + chunk_size = args.chunk_size + + min_ph = args.min_ph + max_ph = args.max_ph + smi = args.smi + mol = args.mol + outfile = args.outfile + max_inputs = args.max_inputs + max_outputs = args.max_outputs + modulus = args.modulus + timout_embed_secs = args.timeout_embed + + embedding_failures_file = open(outfile + '_embedding_failures.smi', 'w') + + # Dimporphite needs to use argparse with its own arguments, not messed up with our arguments + # so we store the original args + orig_sys_argv = sys.argv[:] + + # Remove all the parameters, keeping only the filename (first one) so that + # dimorphite is unaware of any previous commandline parameters. + sys.argv = sys.argv[:1] + + execute(smi, mol, outfile, min_ph=min_ph, max_ph=max_ph, + max_inputs=max_inputs, max_outputs=max_outputs, modulus=modulus, timout_embed_secs=timout_embed_secs) + + embedding_failures_file.close() + + print('Finished') + +if __name__ == "__main__": + main() diff --git a/src/python/pipelines/xchem/split_fragnet_candidates.py b/src/python/pipelines/xchem/split_fragnet_candidates.py new file mode 100644 index 0000000..f70b187 --- /dev/null +++ b/src/python/pipelines/xchem/split_fragnet_candidates.py @@ -0,0 +1,103 @@ +#!/usr/bin/env python + +# Copyright 2020 Informatics Matters Ltd. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +import argparse, os, sys, json, traceback +from pipelines_utils import utils +from pipelines_utils import utils + +def gen_filename(id, generate_filenames): + if generate_filenames: + return str(count) + else: + return id + +def execute(candidates_json, generate_filenames): + + with open(candidates_json, 'r') as f: + candidates = json.load(f) + queries = candidates['queries']['molecules'] + results = candidates['results'] + hitCounts = candidates['hitCounts'] + utils.log('Processing', len(queries), 'queries and', len(results), 'results') + + num_mols = 0 + num_hits = 0 + + count = 0 + ids2Filenames = {} + for query in queries: + id = query['id'] + if id in hitCounts: + molfile = query['originalMol'] + if generate_filenames: + fname = str(count).zfil(3) + else: + fname = id + utils.log('Using file name of', fname) + + with open(fname + '.mol', 'w') as f: + f.write(molfile) + num_hits += 1 + ids2Filenames[id] = fname + count += 1 + + writers = {} + + for result in results: + + num_mols += 1 + + for id in result['sourceMols']: + + if id in writers: + writer = writers[id] + else: + fname = ids2Filenames[id] + writer = open(fname + '.smi', 'w') + writers[id] = writer + + smiles = result['smiles'] + #utils.log('Processing', smiles) + + writer.write(smiles + '\n') + + for w in writers.values(): + w.close() + + utils.log('Totals - hits:', num_hits, 'outputs:', num_mols) + +def main(): + """ + Example usage: + python -m pipelines.xchem.split-fragnet-candidates -i ../../data/mpro/expanded-17.json + + :return: + """ + + parser = argparse.ArgumentParser(description='Split fragnet candidates - Split fragment network expansion into individual sets') + + parser.add_argument('-i', '--input', help='JSON containing the expanded candidates)') + parser.add_argument('-g', '--generate-filenames', action='store_true', help='Use automatically generated file names instead of the title field)') + + args = parser.parse_args() + utils.log("Split fragnet candidates args: ", args) + + infile = args.input + + execute(infile, args.generate_filenames) + +if __name__ == "__main__": + main() diff --git a/src/python/pipelines/rdkit/xcos.py b/src/python/pipelines/xchem/xcos.py similarity index 99% rename from src/python/pipelines/rdkit/xcos.py rename to src/python/pipelines/xchem/xcos.py index feec0a7..67c19b4 100644 --- a/src/python/pipelines/rdkit/xcos.py +++ b/src/python/pipelines/xchem/xcos.py @@ -368,6 +368,9 @@ def process(molecules, fragments, writer): def main(): + # Example usage: + # python -m pipelines.xchem.xcos -f ../../data/mpro/hits-17.sdf.gz -i ../../data/mpro/poses.sdf.gz -o xcos + global fmaps parser = argparse.ArgumentParser(description='XCos scoring with RDKit') diff --git a/src/python/pipelines/rdkit/xcos.test b/src/python/pipelines/xchem/xcos.test similarity index 88% rename from src/python/pipelines/rdkit/xcos.test rename to src/python/pipelines/xchem/xcos.test index aaecc6f..17437bb 100644 --- a/src/python/pipelines/rdkit/xcos.test +++ b/src/python/pipelines/xchem/xcos.test @@ -8,7 +8,7 @@ // reading from STDIN and writing to STDOUT test_xcos = [ - command: '''python -m pipelines.rdkit.xcos + command: '''python -m pipelines.xchem.xcos -i ${PIN}/mpro/poses.sdf.gz -f ${PIN}/mpro/hits-17.sdf.gz -o ${POUT}xcos''',