smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(O)cc1C(=O)[O-] ZINC000021023491 204744719 /nfs/dbraw/zinc/74/47/19/204744719.db2.gz AFSDAHPAZQNBDI-UHFFFAOYSA-N -1 0 372.764 3.960 10 10 FHCERM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OC)cc3C)C2=O)cc1 ZINC000001208288 132381203 /nfs/dbraw/zinc/38/12/03/132381203.db2.gz MJPJJCXOVWYSKM-BOPFTXTBSA-N -1 0 366.373 3.519 10 10 FHCERM O=C([O-])c1cc(O)ccc1NC1=NC(=O)C(=Cc2ccc(Cl)cc2)S1 ZINC000016933022 204643793 /nfs/dbraw/zinc/64/37/93/204643793.db2.gz PSORZUXCTHYJIU-AUWJEWJLSA-N -1 0 374.805 3.826 10 10 FHCERM CCCOc1ccccc1/C=C1/SC(=S)N(CCCC(=O)[O-])C1=O ZINC000040938488 205085060 /nfs/dbraw/zinc/08/50/60/205085060.db2.gz AQIABERYOWSMJA-SDNWHVSQSA-N -1 0 365.476 3.541 10 10 FHCERM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1cc(Br)ccc1O ZINC000008567272 204334678 /nfs/dbraw/zinc/33/46/78/204334678.db2.gz LABASLVTFTWKGL-UVTDQMKNSA-N -1 0 372.222 3.873 10 10 FHCERM O=C1[N-]C(=S)N(c2ccccc2)C(=O)/C1=C/c1cccc2ccccc12 ZINC000001406674 132381867 /nfs/dbraw/zinc/38/18/67/132381867.db2.gz HGYRLQAVCZEEJC-QGOAFFKASA-N -1 0 358.422 3.671 10 10 FHCERM O=C([O-])CCCCCN1C(=O)/C(=C\c2cccc(F)c2)SC1=S ZINC000001916908 206899252 /nfs/dbraw/zinc/89/92/52/206899252.db2.gz RUIWSEPECAXYLH-JLHYYAGUSA-N -1 0 353.440 3.672 10 10 FHCERM CC(=O)c1cccc(NC2=NC(=O)C(=Cc3ccccc3C(=O)[O-])S2)c1 ZINC000016905945 207601365 /nfs/dbraw/zinc/60/13/65/207601365.db2.gz LVTIEDKJXSHAKP-MHWRWJLKSA-N -1 0 366.398 3.670 10 10 FHCERM O=[N+]([O-])c1ccc([O-])c([C@H](Nc2ccccc2)n2nnc3ccccc32)c1 ZINC000034846321 208110728 /nfs/dbraw/zinc/11/07/28/208110728.db2.gz LBIWRZHRVKYGDX-LJQANCHMSA-N -1 0 361.361 3.704 10 10 FHCERM COc1cccc(N2C(=O)/C(=C\c3ccccc3C(=O)[O-])SC2=S)c1 ZINC000033323868 208085007 /nfs/dbraw/zinc/08/50/07/208085007.db2.gz HOBFBLVXGPEOEK-OQLLNIDSSA-N -1 0 371.439 3.799 10 10 FHCERM O=C([O-])c1ccc(N2C(=O)/C(=C/c3cccs3)SC2=S)cc1O ZINC000035648655 208133987 /nfs/dbraw/zinc/13/39/87/208133987.db2.gz QNNTVIIYWLNDBV-GHXNOFRVSA-N -1 0 363.441 3.558 10 10 FHCERM Cc1[nH]c2ccccc2c1/C=C1\SC(=S)N(CCCC(=O)[O-])C1=O ZINC000040570629 208256176 /nfs/dbraw/zinc/25/61/76/208256176.db2.gz JAJAOMICUOKNHJ-ZROIWOOFSA-N -1 0 360.460 3.542 10 10 FHCERM Cc1ccc(-c2ccc(/C=C3\SC(=S)N(CC(=O)[O-])C3=O)o2)cc1C ZINC000040564337 208256596 /nfs/dbraw/zinc/25/65/96/208256596.db2.gz QLFRKKMCUPGQQB-NVNXTCNLSA-N -1 0 373.455 3.849 10 10 FHCERM COc1cccc(C=C2SC(Nc3cc(C)ccc3C(=O)[O-])=NC2=O)c1 ZINC000016933911 207601976 /nfs/dbraw/zinc/60/19/76/207601976.db2.gz YXRBAUGIIMIOLU-YBEGLDIGSA-N -1 0 368.414 3.784 10 10 FHCERM COc1ccccc1N1C(=O)/C(=C\c2ccc(C(=O)[O-])cc2)SC1=S ZINC000006674842 207154193 /nfs/dbraw/zinc/15/41/93/207154193.db2.gz YYZYXABBFPZMGA-XNTDXEJSSA-N -1 0 371.439 3.799 10 10 FHCERM COc1ccc(/C=C2/C(=O)N(c3ccc(Cl)c(C(=O)[O-])c3)N=C2C)cc1 ZINC000033296130 208083041 /nfs/dbraw/zinc/08/30/41/208083041.db2.gz MJRJPJADHWIEBX-OQLLNIDSSA-N -1 0 370.792 3.853 10 10 FHCERM O=C([O-])c1ccc(/C=C2/SC(=S)N(Nc3ccccc3)C2=O)cc1 ZINC000033323915 208085331 /nfs/dbraw/zinc/08/53/31/208085331.db2.gz LTGJJOLOFIAMQW-GXDHUFHOSA-N -1 0 356.428 3.613 10 10 FHCERM CC(C)Oc1cccc(/C=C2/SC(=S)N(CCCC(=O)[O-])C2=O)c1 ZINC000040938486 208276996 /nfs/dbraw/zinc/27/69/96/208276996.db2.gz KNJSSXCQWDAJOV-GXDHUFHOSA-N -1 0 365.476 3.540 10 10 FHCERM CC(=O)c1ccc(NC2=NC(=O)C(=Cc3ccc(C(=O)[O-])cc3)S2)cc1 ZINC000016906101 211171352 /nfs/dbraw/zinc/17/13/52/211171352.db2.gz DDVMKHPLEMCVRN-MHWRWJLKSA-N -1 0 366.398 3.670 10 10 FHCERM CC(C)(C)C(=O)CCc1c([O-])n(-c2ccccc2)n(-c2ccccc2)c1=O ZINC000100375355 210242188 /nfs/dbraw/zinc/24/21/88/210242188.db2.gz OFVFGKQCUDMLLP-UHFFFAOYSA-N -1 0 364.445 3.993 10 10 in-man FHCERM COc1cccc(N2C(=O)/C(=C\c3ccc(C(=O)[O-])cc3)SC2=S)c1 ZINC000006093737 210656554 /nfs/dbraw/zinc/65/65/54/210656554.db2.gz LVZPRINBVQKZKA-OQLLNIDSSA-N -1 0 371.439 3.799 10 10 FHCERM COc1ccccc1C=C1SC(Nc2cc(C)ccc2C(=O)[O-])=NC1=O ZINC000016933909 211171662 /nfs/dbraw/zinc/17/16/62/211171662.db2.gz RECRITFJDRMVOS-YBEGLDIGSA-N -1 0 368.414 3.784 10 10 FHCERM C[C@H](C(=O)[O-])N1C(=O)/C(=C/c2cccc(Cl)c2Cl)SC1=S ZINC000015034490 211115218 /nfs/dbraw/zinc/11/52/18/211115218.db2.gz SWZGDKFAYBMUAX-QFBUEOOFSA-N -1 0 362.259 3.668 10 10 FHCERM O=[N+]([O-])c1ccc([O-])c([C@@H](Nc2ccccc2)n2nnc3ccccc32)c1 ZINC000034846323 571074536 /nfs/dbraw/zinc/07/45/36/571074536.db2.gz LBIWRZHRVKYGDX-IBGZPJMESA-N -1 0 361.361 3.704 10 10 FHCERM Cc1c(Br)c([O-])c(O)c(Br)c1Br ZINC000006068705 210179001 /nfs/dbraw/zinc/17/90/01/210179001.db2.gz KMNDTYWRUVCTHV-UHFFFAOYSA-N -1 0 360.827 3.694 10 10 FHCERM CS(=O)(=O)Nc1ccc(O)c(Sc2nc3ccccc3s2)c1 ZINC000011615865 210102333 /nfs/dbraw/zinc/10/23/33/210102333.db2.gz AYLZICBCQLALGY-UHFFFAOYSA-N -1 0 352.462 3.525 10 10 FHCERM CN(C1=NC(=O)/C(=C\C=C\c2ccco2)S1)c1ccccc1C(=O)[O-] ZINC000027230202 211462367 /nfs/dbraw/zinc/46/23/67/211462367.db2.gz MGBJOGQISQCUGL-SQXCIYSKSA-N -1 0 354.387 3.641 10 10 FHCERM Cc1[nH]n(-c2ccccc2)c(=S)c1C=Nc1cc([N+](=O)[O-])ccc1[O-] ZINC000100433121 222243988 /nfs/dbraw/zinc/24/39/88/222243988.db2.gz BNQLKYDIKIDOTN-GXDHUFHOSA-N -1 0 354.391 3.820 10 10 FHCERM CC(C)=CCc1cc(-c2cc(=O)c3c(O)cc([O-])cc3o2)cc(O)c1O ZINC000014762752 291075309 /nfs/dbraw/zinc/07/53/09/291075309.db2.gz CQVDOHIEYGNTQX-UHFFFAOYSA-N -1 0 354.358 3.791 10 10 biogenic,in-vitro FHCERM O=C([O-])c1cc(NC2=NC(=O)C(=Cc3ccccc3Cl)S2)ccc1O ZINC000016933425 211171900 /nfs/dbraw/zinc/17/19/00/211171900.db2.gz OHGARIFONXZLII-AUWJEWJLSA-N -1 0 374.805 3.826 10 10 FHCERM CC(=O)c1ccc(NC2=NC(=O)C(=Cc3ccccc3C(=O)[O-])S2)cc1 ZINC000016905947 211171283 /nfs/dbraw/zinc/17/12/83/211171283.db2.gz KAQUOCQPQQUXFA-MHWRWJLKSA-N -1 0 366.398 3.670 10 10 FHCERM O=C([O-])c1cc(NC2=NC(=O)C(=Cc3ccc(Cl)cc3)S2)ccc1O ZINC000016933419 211171403 /nfs/dbraw/zinc/17/14/03/211171403.db2.gz BNUKCLMIOIUHJV-AUWJEWJLSA-N -1 0 374.805 3.826 10 10 FHCERM O=C([O-])c1cc(NC2=NC(=O)C(=CC=Cc3ccccc3)S2)ccc1O ZINC000016933462 211171619 /nfs/dbraw/zinc/17/16/19/211171619.db2.gz DTGPDSILZKIERW-QSJINSDNSA-N -1 0 366.398 3.729 10 10 FHCERM O=C([O-])c1cc(NC2=NC(=O)C(=Cc3cccc(Cl)c3)S2)ccc1O ZINC000016933422 211172362 /nfs/dbraw/zinc/17/23/62/211172362.db2.gz PJXQGRKYOWZFNV-AUWJEWJLSA-N -1 0 374.805 3.826 10 10 FHCERM Cc1ccc(C(=O)[O-])c(NC2=NC(=O)C(=Cc3ccccc3F)S2)c1 ZINC000016933948 220197356 /nfs/dbraw/zinc/19/73/56/220197356.db2.gz RCAOSZYTTFLSEW-DHDCSXOGSA-N -1 0 356.378 3.915 10 10 FHCERM O=C([O-])Cc1ccc(N2C(=O)/C(=C/c3ccccc3)SC2=S)cc1 ZINC000016930444 220197468 /nfs/dbraw/zinc/19/74/68/220197468.db2.gz IADLPMMOHYUQOB-GDNBJRDFSA-N -1 0 355.440 3.720 10 10 FHCERM CCc1ccc(C=C2SC(Nc3ccc(O)cc3C(=O)[O-])=NC2=O)cc1 ZINC000016932924 220196688 /nfs/dbraw/zinc/19/66/88/220196688.db2.gz QTJDXCSGAJGDDJ-SXGWCWSVSA-N -1 0 368.414 3.735 10 10 FHCERM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3c(O)ccc4ccccc34)C2=O)cc1 ZINC000059426709 136132223 /nfs/dbraw/zinc/13/22/23/136132223.db2.gz WPWGOBHQFLCAHS-PDGQHHTCSA-N -1 0 372.380 3.520 10 10 FHCERM Cn1cc(C=C2C(=O)[N-]C(=O)N(CCc3ccccc3)C2=O)c2ccccc21 ZINC000002223370 263144878 /nfs/dbraw/zinc/14/48/78/263144878.db2.gz QSWQUUJDJUSPKL-QGOAFFKASA-N -1 0 373.412 3.723 10 10 FHCERM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccccc4)o3)C2=O)cc1 ZINC000006212485 570643115 /nfs/dbraw/zinc/64/31/15/570643115.db2.gz TUVZSZKZQAVHMH-AQTBWJFISA-N -1 0 372.380 3.921 10 10 FHCERM COc1ccc(N2C(=O)/C(=C\c3ccccc3C(=O)[O-])SC2=S)cc1 ZINC000016905789 220197581 /nfs/dbraw/zinc/19/75/81/220197581.db2.gz CYJDGWRJMOXDBF-XNTDXEJSSA-N -1 0 371.439 3.799 10 10 FHCERM O=C([O-])c1ccc(NC2=NC(=O)C(=CC=Cc3ccccc3)S2)cc1O ZINC000016933275 220197156 /nfs/dbraw/zinc/19/71/56/220197156.db2.gz MMEBAONNOSIEGO-QSJINSDNSA-N -1 0 366.398 3.729 10 10 FHCERM O=C([O-])c1ccc(NC2=NC(=O)C(=Cc3ccccc3Cl)S2)cc1O ZINC000016933241 220197558 /nfs/dbraw/zinc/19/75/58/220197558.db2.gz VRFPYGAYLKBKIP-AUWJEWJLSA-N -1 0 374.805 3.826 10 10 FHCERM CC(=C/c1ccccc1)/C=C1\SC(=S)N([C@@H](C(=O)[O-])C(C)C)C1=O ZINC000036038280 220799087 /nfs/dbraw/zinc/79/90/87/220799087.db2.gz WZSFHXDLBDYXPF-AJYAKQNKSA-N -1 0 361.488 3.943 10 10 FHCERM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3C(C)(C)C)C2=O)cc1 ZINC000001273971 132381551 /nfs/dbraw/zinc/38/15/51/132381551.db2.gz PJCSZUJFNZDQMR-VBKFSLOCSA-N -1 0 367.405 3.758 10 10 FHCERM O=C([O-])c1ccc(NC2=NC(=O)C(=Cc3ccc(Cl)cc3)S2)cc1O ZINC000016933236 220197060 /nfs/dbraw/zinc/19/70/60/220197060.db2.gz QBTHWSSZGLSNOA-AUWJEWJLSA-N -1 0 374.805 3.826 10 10 FHCERM Cc1ccc(C(=O)[O-])c(NC2=NC(=O)C(=Cc3ccc(F)cc3)S2)c1 ZINC000016933952 220197104 /nfs/dbraw/zinc/19/71/04/220197104.db2.gz CHHMEWIRPCNZGP-DHDCSXOGSA-N -1 0 356.378 3.915 10 10 FHCERM CCOc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc([N+](=O)[O-])c1[O-] ZINC000096193383 222070401 /nfs/dbraw/zinc/07/04/01/222070401.db2.gz QWZHIXZXMXHELW-DHDCSXOGSA-N -1 0 367.361 3.505 10 10 FHCERM O=C([O-])c1ccccc1NC1=NC(=O)C(=Cc2c[nH]c3ccccc23)S1 ZINC000101269987 222266146 /nfs/dbraw/zinc/26/61/46/222266146.db2.gz ZUOMSEASMNCHHT-SXGWCWSVSA-N -1 0 363.398 3.949 10 10 FHCERM O=C([O-])c1ccc(NC2=NC(=O)C(=Cc3cccc(Cl)c3)S2)cc1O ZINC000016933238 220197118 /nfs/dbraw/zinc/19/71/18/220197118.db2.gz PHFKFJCUYXOASU-AUWJEWJLSA-N -1 0 374.805 3.826 10 10 FHCERM CC(=O)c1cccc(NC2=NC(=O)C(=Cc3ccc(C(=O)[O-])cc3)S2)c1 ZINC000016906099 220196500 /nfs/dbraw/zinc/19/65/00/220196500.db2.gz BNZFPPOSKAIXPR-CXUHLZMHSA-N -1 0 366.398 3.670 10 10 FHCERM O=C([O-])c1ccc(/C=C2/SC(=S)N(CCc3ccccc3)C2=O)cc1 ZINC000016906007 220196641 /nfs/dbraw/zinc/19/66/41/220196641.db2.gz STKNQJMZZNBXDJ-FOWTUZBSSA-N -1 0 369.467 3.829 10 10 FHCERM Cc1[nH]n(-c2ccccc2)c(=S)c1C=Nc1ccc([N+](=O)[O-])cc1[O-] ZINC000100433116 222243662 /nfs/dbraw/zinc/24/36/62/222243662.db2.gz MCLFFRRUMQGNPP-GXDHUFHOSA-N -1 0 354.391 3.820 10 10 FHCERM CC1=NN(c2ccccc2)C(=O)/C1=C\C=C\c1ccccc1OCC(=O)[O-] ZINC000111904062 222494397 /nfs/dbraw/zinc/49/43/97/222494397.db2.gz CPDCFQUIJBFGEV-FHZYVREQSA-N -1 0 362.385 3.512 10 10 FHCERM CC(C)=CCc1c([O-])cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O ZINC000014762761 220131876 /nfs/dbraw/zinc/13/18/76/220131876.db2.gz AFJYQKPCJLMHCC-UHFFFAOYSA-N -1 0 354.358 3.791 10 10 endogenous,in-man FHCERM CC1=NN(c2ccc(Cl)c(C(=O)[O-])c2)C(=O)/C1=C\c1cccc(O)c1 ZINC000096193307 222071401 /nfs/dbraw/zinc/07/14/01/222071401.db2.gz VLBCFRQFZSINQZ-ZSOIEALJSA-N -1 0 356.765 3.550 10 10 FHCERM