smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000002156446 551779682 /nfs/dbraw/zinc/77/96/82/551779682.db2.gz JICUQZNLMIVTEY-KEBDBYFISA-N -2 1 523.954 3.975 50 10 KHCAML O=C1[N-]N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(I)cc(I)c1[O-] ZINC000003925051 552422518 /nfs/dbraw/zinc/42/25/18/552422518.db2.gz ZKMUOYGGRAXPNM-WUXMJOGZSA-N -2 1 566.520 3.716 50 10 KHCAML CCc1ccccc1N1C(=O)/C(=C/c2cc(C)n(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)c2C)C(=O)NC1=S ZINC000004083864 552434455 /nfs/dbraw/zinc/43/44/55/552434455.db2.gz MMQRSFFSKMGAMF-FYJGNVAPSA-N -2 1 517.563 3.884 50 10 KHCAML O=C1C=Cc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2C1=NNc1ccc(S(=O)(=O)[O-])c2ccccc12 ZINC000004261846 552454061 /nfs/dbraw/zinc/45/40/61/552454061.db2.gz JZGWEIPJUAIDHM-QURGRASLSA-N -3 1 538.537 3.854 50 10 endogenous,in-man KHCAML O=C1[N-]N(c2cccc(Cl)c2)C(=O)/C1=C/c1cc(I)cc(I)c1[O-] ZINC000008384588 552989670 /nfs/dbraw/zinc/98/96/70/552989670.db2.gz RSCMRNLZYIRLPG-LFYBBSHMSA-N -2 1 566.520 3.716 50 10 KHCAML Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(O)c(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c1 ZINC000008859960 553169949 /nfs/dbraw/zinc/16/99/49/553169949.db2.gz SSYUSYIOTGCWMV-KRWDZBQOSA-N -2 1 504.439 3.576 50 10 KHCAML Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(O)c(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c1 ZINC000008859961 553169789 /nfs/dbraw/zinc/16/97/89/553169789.db2.gz SSYUSYIOTGCWMV-QGZVFWFLSA-N -2 1 504.439 3.576 50 10 KHCAML O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc(/C=C3/SC(=S)N(NC(=O)c4cccs4)C3=O)o2)c1 ZINC000009762450 553303077 /nfs/dbraw/zinc/30/30/77/553303077.db2.gz BOVVKHMURGNSMB-CXUHLZMHSA-N -2 1 500.535 3.951 50 10 KHCAML CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1O ZINC000011852726 553345503 /nfs/dbraw/zinc/34/55/03/553345503.db2.gz YZAUWVNWSVWUBX-MRXNPFEDSA-N -2 1 524.857 3.921 50 10 KHCAML CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1O ZINC000011852727 553345555 /nfs/dbraw/zinc/34/55/55/553345555.db2.gz YZAUWVNWSVWUBX-INIZCTEOSA-N -2 1 524.857 3.921 50 10 KHCAML CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000020030305 553664130 /nfs/dbraw/zinc/66/41/30/553664130.db2.gz PLOVPOMCLXJNQK-UHFFFAOYSA-N -2 1 505.346 3.880 50 10 KHCAML CCOc1cc(/C=C2\C(=O)[N-]C(=S)NC2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000020030305 553664127 /nfs/dbraw/zinc/66/41/27/553664127.db2.gz PLOVPOMCLXJNQK-UHFFFAOYSA-N -2 1 505.346 3.880 50 10 KHCAML CCOc1cc(/C=C2/C(=O)[N-]C(=S)NC2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000020030305 553664125 /nfs/dbraw/zinc/66/41/25/553664125.db2.gz PLOVPOMCLXJNQK-UHFFFAOYSA-N -2 1 505.346 3.880 50 10 KHCAML O=C([O-])c1ccc(COc2c(I)cc(/C=C3\C(=O)[N-]C(=O)NC3=O)cc2I)cc1 ZINC000033358383 553955068 /nfs/dbraw/zinc/95/50/68/553955068.db2.gz GJTGHHZDFJXOTF-UHFFFAOYSA-N -2 1 618.121 3.763 50 10 KHCAML O=C([O-])c1ccc(COc2c(I)cc(/C=C3/C(=O)[N-]C(=O)NC3=O)cc2I)cc1 ZINC000033358383 553955063 /nfs/dbraw/zinc/95/50/63/553955063.db2.gz GJTGHHZDFJXOTF-UHFFFAOYSA-N -2 1 618.121 3.763 50 10 KHCAML O=C1c2c([O-])cc(S(=O)(=O)[O-])cc2C=C(S(=O)(=O)[O-])C1=NNc1ccc(S(=O)(=O)[O-])c2ccccc12 ZINC000072099665 553640120 /nfs/dbraw/zinc/64/01/20/553640120.db2.gz XRBNWBONDUAVJJ-QURGRASLSA-N -4 1 554.536 3.560 50 10 KHCAML O=C1C=Cc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2C1=NNc1ccc(S(=O)(=O)[O-])c2ccccc12 ZINC000085534005 553682495 /nfs/dbraw/zinc/68/24/95/553682495.db2.gz JZGWEIPJUAIDHM-DQRAZIAOSA-N -3 1 538.537 3.854 50 10 KHCAML O=C1[N-]N(c2ccc(Cl)cc2)C(=O)/C1=C\c1cc(I)cc(I)c1[O-] ZINC000100482112 554402077 /nfs/dbraw/zinc/40/20/77/554402077.db2.gz ZKMUOYGGRAXPNM-SDQBBNPISA-N -2 1 566.520 3.716 50 10 KHCAML Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000100649270 554436804 /nfs/dbraw/zinc/43/68/04/554436804.db2.gz OETUITNROQBFTH-RGVLZGJSSA-N -2 1 523.954 3.975 50 10 KHCAML COc1ccccc1[N-]S(=O)(=O)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc1 ZINC000101114086 554642487 /nfs/dbraw/zinc/64/24/87/554642487.db2.gz WQVGGGRFPAYRJJ-RGEXLXHISA-N -2 1 526.958 3.728 50 10 KHCAML COc1ccccc1[N-]S(=O)(=O)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc1 ZINC000101350294 554738039 /nfs/dbraw/zinc/73/80/39/554738039.db2.gz WQVGGGRFPAYRJJ-XMHGGMMESA-N -2 1 526.958 3.728 50 10 KHCAML O=S(=O)([O-])c1ccc2c(c1)cc(S(=O)(=O)[O-])c(O)c2N=Nc1c(O)cc(S(=O)(=O)[O-])c2ccccc21 ZINC000257373212 572322320 /nfs/dbraw/zinc/32/23/20/572322320.db2.gz QTZMAXMJTAFVLL-UHFFFAOYSA-N -4 1 554.536 3.560 50 10 KHCAML Cc1c(/C(c2ccccc2S(=O)(=O)[O-])=C2/C[C@H](C(C)C)C(=O)[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])[C@H]2C)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)[O-] ZINC000504688717 1066506208 /nfs/dbraw/zinc/50/62/08/1066506208.db2.gz HIEMKKVAUHDMPJ-AMQVOIKTSA-N -4 1 760.859 3.812 50 10 KHCAML Cc1c(/C(c2ccccc2S(=O)(=O)[O-])=C2/C[C@H](C(C)C)C(=O)[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])[C@@H]2C)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)[O-] ZINC000504688718 1066506082 /nfs/dbraw/zinc/50/60/82/1066506082.db2.gz HIEMKKVAUHDMPJ-JPQKPXPLSA-N -4 1 760.859 3.812 50 10 KHCAML Cc1c(/C(c2ccccc2S(=O)(=O)[O-])=C2\C[C@H](C(C)C)C(=O)[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])[C@H]2C)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)[O-] ZINC000606302641 1066509515 /nfs/dbraw/zinc/50/95/15/1066509515.db2.gz HIEMKKVAUHDMPJ-SUNCYPDTSA-N -4 1 760.859 3.812 50 10 KHCAML Cc1c(/C(c2ccccc2S(=O)(=O)[O-])=C2\C[C@H](C(C)C)C(=O)[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])[C@@H]2C)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)[O-] ZINC000606302659 1066509372 /nfs/dbraw/zinc/50/93/72/1066509372.db2.gz HIEMKKVAUHDMPJ-SWCGPDQRSA-N -4 1 760.859 3.812 50 10 KHCAML