smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(N2NC(=O)/C(=C\c3ccc4c(c3)n(C)c(=O)n4C)C2=O)cc1C ZINC000003641170 204016720 /nfs/dbraw/zinc/01/67/20/204016720.db2.gz MBRKDNRTQBIRBK-MHWRWJLKSA-N 0 0 376.416 1.955 10 10 GDCERN CC(C)S(=O)(=O)C1=NSC2=NC(=O)/C(=C/c3ccc(O)cc3)C(=N)N21 ZINC000096460840 644593431 /nfs/dbraw/zinc/59/34/31/644593431.db2.gz MCRJSPOHZSLOBF-AKMCVELHSA-N 0 0 378.435 1.792 10 10 GDCERN CSCC[C@@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2O)[C@@H]2C(=O)N(C(C)C)C(=O)[C@H]21 ZINC000004581195 204056262 /nfs/dbraw/zinc/05/62/62/204056262.db2.gz IJYFMNFZBZDEML-MMMWYMCRSA-N 0 0 392.477 1.623 10 10 GDCERN CCS(=O)(=O)C1=NSC2=NC(=O)/C(=C/c3ccc(OC)cc3)C(=N)N21 ZINC000096460313 644593257 /nfs/dbraw/zinc/59/32/57/644593257.db2.gz GZAYDMKRFXWTHL-AHCHECIRSA-N 0 0 378.435 1.707 10 10 GDCERN COc1cc(/C=C2\C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1O ZINC000096459614 644593465 /nfs/dbraw/zinc/59/34/65/644593465.db2.gz GUDIFXWRPMNZAL-WDDQBVTESA-N 0 0 380.407 1.022 10 10 GDCERN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@H](C)O)CC3 ZINC000005395988 203793253 /nfs/dbraw/zinc/79/32/53/203793253.db2.gz FCGIQQFXNIJXMK-JLTPVHFHSA-N 0 0 384.384 1.482 10 10 in-vitro GDCERN C[C@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000004199977 204032441 /nfs/dbraw/zinc/03/24/41/204032441.db2.gz LXVLZXGVQUQIKJ-IAGYGMIVSA-N 0 0 380.400 1.681 10 10 GDCERN CSCC[C@@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2O)[C@@H]2C(=O)N(C(C)C)C(=O)[C@H]21 ZINC000004581197 204055426 /nfs/dbraw/zinc/05/54/26/204055426.db2.gz IJYFMNFZBZDEML-NXEZDXNNSA-N 0 0 392.477 1.623 10 10 GDCERN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@H]3O ZINC000004991176 204101240 /nfs/dbraw/zinc/10/12/40/204101240.db2.gz YOFDHOWPGULAQF-WSVYEEACSA-N 0 0 398.367 1.182 10 10 GDCERN O=C(Nc1cccc2c1C(=O)c1ccccc1C2=O)N[C@H]1CCS(=O)(=O)C1 ZINC000005903649 204157691 /nfs/dbraw/zinc/15/76/91/204157691.db2.gz BFBVRPFNCHJVSQ-NSHDSACASA-N 0 0 384.413 1.771 10 10 GDCERN COC(=O)[C@@H]1c2cc3c(c(O)c2C(=O)C[C@@]1(C)O)C(=O)c1c(O)cccc1C3=O ZINC000004654740 560199062 /nfs/dbraw/zinc/19/90/62/560199062.db2.gz NIJCZTKHKOATFT-HRAATJIYSA-N 0 0 396.351 1.467 10 10 in-vitro GDCERN C[C@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000019972700 207173581 /nfs/dbraw/zinc/17/35/81/207173581.db2.gz LXVLZXGVQUQIKJ-DLRJPAPCSA-N 0 0 380.400 1.681 10 10 GDCERN COc1ccc(N2CCN(C(=O)[C@@]3(C)Oc4cccnc4N(C)C3=O)CC2)cc1 ZINC000064759659 536687168 /nfs/dbraw/zinc/68/71/68/536687168.db2.gz YVRHEPUMWIAWFF-NRFANRHFSA-N 0 0 396.447 1.553 10 10 GDCERN CN(C)c1ccc(/C=C2\C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)cc1 ZINC000096459611 644593182 /nfs/dbraw/zinc/59/31/82/644593182.db2.gz AKJMGPDQPZPDOV-AHCHECIRSA-N 0 0 377.451 1.374 10 10 GDCERN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)([C@@H](C)O)CC3 ZINC000005395987 206609839 /nfs/dbraw/zinc/60/98/39/206609839.db2.gz FCGIQQFXNIJXMK-BTKVJGODSA-N 0 0 384.384 1.482 10 10 GDCERN CCS(=O)(=O)N1CCN(C2=NC(=O)/C(=C\c3ccc(F)cc3)S2)CC1 ZINC000096854178 208325708 /nfs/dbraw/zinc/32/57/08/208325708.db2.gz WUJNPJBEIATMPE-SDNWHVSQSA-N 0 0 383.470 1.763 10 10 GDCERN COc1ccc(N2CCN(C(=O)[C@]3(C)Oc4cccnc4N(C)C3=O)CC2)cc1 ZINC000064759657 136157595 /nfs/dbraw/zinc/15/75/95/136157595.db2.gz YVRHEPUMWIAWFF-OAQYLSRUSA-N 0 0 396.447 1.553 10 10 GDCERN Oc1ccc(Br)cc1CN1CCN(c2ccc3nncn3n2)CC1 ZINC000120463770 530941314 /nfs/dbraw/zinc/94/13/14/530941314.db2.gz ODHLRKKLDINECG-UHFFFAOYSA-N 0 0 389.257 1.915 10 10 GDCERN CCS(=O)(=O)C1=NSC2=NC(=O)/C(=C/c3ccc(O)c(O)c3)C(=N)N21 ZINC000096460446 644593473 /nfs/dbraw/zinc/59/34/73/644593473.db2.gz RGONDABISLVORL-WDDQBVTESA-N 0 0 380.407 1.109 10 10 GDCERN CCN(Cc1cc(Br)ccc1O)C(=O)[C@H]1C[C@@H](O)CN1C(C)=O ZINC000189283932 530911269 /nfs/dbraw/zinc/91/12/69/530911269.db2.gz BQXJWORWCUXSDB-ZIAGYGMSSA-N 0 0 385.258 1.485 10 10 GDCERN COc1ccc(N2CCN(CC(=O)Nc3ccc(-n4cnnn4)cc3)CC2)cc1 ZINC000057711663 536695006 /nfs/dbraw/zinc/69/50/06/536695006.db2.gz UWBBBPPIAIQGPV-UHFFFAOYSA-N 0 0 393.451 1.432 10 10 GDCERN CSC1=NSC2=NC(=O)/C(=C/c3ccc(OS(C)(=O)=O)cc3)C(=N)N12 ZINC000096459386 644593413 /nfs/dbraw/zinc/59/34/13/644593413.db2.gz YJCFJSTXLMJNMB-QMWDNBGHSA-N 0 0 396.475 1.965 10 10 GDCERN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@@H](C)O)CC3 ZINC000005395989 560201594 /nfs/dbraw/zinc/20/15/94/560201594.db2.gz FCGIQQFXNIJXMK-AOUSDQRYSA-N 0 0 384.384 1.482 10 10 in-vitro GDCERN CN(C)c1ccc(/C=c2/s/c(=C\C(=O)c3ccco3)[nH]c2=O)cc1[N+](=O)[O-] ZINC000105631539 209244007 /nfs/dbraw/zinc/24/40/07/209244007.db2.gz XFVPPKQFLYWPPB-IPPJXQLGSA-N 0 0 385.401 1.496 10 10 GDCERN COC(=O)Cc1cc2c(c(O)c1C(=O)C[C@H](C)O)C(=O)c1c(O)cccc1C2=O ZINC000004654741 560199095 /nfs/dbraw/zinc/19/90/95/560199095.db2.gz PUVXBJLNMVCYJW-VIFPVBQESA-N 0 0 398.367 1.542 10 10 in-vitro GDCERN CN(C)c1ccc(CNS(=O)(=O)c2cc(Br)cnc2N)cc1 ZINC000020467719 210339180 /nfs/dbraw/zinc/33/91/80/210339180.db2.gz ODJRLRQIZSDLTL-UHFFFAOYSA-N 0 0 385.287 1.971 10 10 GDCERN COC(=O)[C@H]1c2cc3c(c(O)c2C(=O)C[C@@]1(C)O)C(=O)c1c(O)cccc1C3=O ZINC000004654739 560199081 /nfs/dbraw/zinc/19/90/81/560199081.db2.gz NIJCZTKHKOATFT-IIBYNOLFSA-N 0 0 396.351 1.467 10 10 in-vitro GDCERN CCOC(=O)/C(=C\N(C)C)C1=NN(c2ccc(OC)cc2)C(=O)/C1=C\N(C)C ZINC000070451170 570826743 /nfs/dbraw/zinc/82/67/43/570826743.db2.gz DZUIXAVGAMROSB-MCOFMCJXSA-N 0 0 386.452 1.852 10 10 GDCERN COC(=O)Cc1cc2c(c(O)c1C(=O)C[C@@H](C)O)C(=O)c1c(O)cccc1C2=O ZINC000004654742 560199142 /nfs/dbraw/zinc/19/91/42/560199142.db2.gz PUVXBJLNMVCYJW-SECBINFHSA-N 0 0 398.367 1.542 10 10 in-vitro GDCERN