smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccccc3C)C2=O)c(OC)c1OC ZINC000033296809 204956373 /nfs/dbraw/zinc/95/63/73/204956373.db2.gz ZHEKFAGMQTXYKB-KAMYIIQDSA-N -1 0 396.399 3.528 10 10 GHCERM Cc1nc([C@H](NCc2cc(Cl)cc([N+](=O)[O-])c2[O-])c2ccccc2F)no1 ZINC000114774025 870172080 /nfs/dbraw/zinc/17/20/80/870172080.db2.gz QZUCCCIIVHSYEP-OAHLLOKOSA-N -1 0 392.774 3.664 10 10 GHCERM CCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1OC ZINC000033321655 204960719 /nfs/dbraw/zinc/96/07/19/204960719.db2.gz NRRYDXUIYXZVIE-GDNBJRDFSA-N -1 0 384.363 3.740 10 10 GHCERM CC[C@]1(c2ccc(N[C@@H](C)c3ccc(F)c(F)c3[O-])cc2)CCC(=O)NC1=O ZINC000187886993 883811521 /nfs/dbraw/zinc/81/15/21/883811521.db2.gz SHVVCYVGRAJGBT-LAJNKCICSA-N -1 0 388.414 3.928 10 10 GHCERM CN(C)c1ccc(/C=C2/C(=O)[N-]C(=O)N(c3cccc4ccccc43)C2=O)cc1 ZINC000001508221 203911898 /nfs/dbraw/zinc/91/18/98/203911898.db2.gz GILQKGOHAWHHJC-RGEXLXHISA-N -1 0 385.423 3.572 10 10 GHCERM Cc1nc(Nc2ccccc2C(=O)c2ccccc2)nc(OCC(=O)[O-])c1C ZINC000073700873 205030760 /nfs/dbraw/zinc/03/07/60/205030760.db2.gz XYZMPLQLMHYGLB-UHFFFAOYSA-N -1 0 377.400 3.531 10 10 GHCERM CC[C@]1(c2ccc(N[C@H](C)c3ccc(F)c(F)c3[O-])cc2)CCC(=O)NC1=O ZINC000187887051 883811402 /nfs/dbraw/zinc/81/14/02/883811402.db2.gz SHVVCYVGRAJGBT-XUSGNXJCSA-N -1 0 388.414 3.928 10 10 GHCERM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3-c3ccccc3)C2=O)cc1 ZINC000005931528 204157790 /nfs/dbraw/zinc/15/77/90/204157790.db2.gz FLPDOGWCTAKDHM-HKWRFOASSA-N -1 0 385.423 3.706 10 10 GHCERM O=C([O-])COc1ccccc1/C=C1/SC(=S)N(c2ccc(F)cc2)C1=O ZINC000005770330 204151048 /nfs/dbraw/zinc/15/10/48/204151048.db2.gz ZXQUMVGWMHNKAD-OQLLNIDSSA-N -1 0 389.429 3.695 10 10 GHCERM COc1ccc(CN2C(=O)[N-]C(=O)/C(=C/c3cccc4ccccc34)C2=O)cc1 ZINC000006008972 204160966 /nfs/dbraw/zinc/16/09/66/204160966.db2.gz CEACBNGIRLZOIZ-MOSHPQCFSA-N -1 0 386.407 3.510 10 10 GHCERM CC[C@@]1(c2ccc(N[C@@H](C)c3ccc(F)c(F)c3[O-])cc2)CCC(=O)NC1=O ZINC000187887024 883811106 /nfs/dbraw/zinc/81/11/06/883811106.db2.gz SHVVCYVGRAJGBT-QKVFXAPYSA-N -1 0 388.414 3.928 10 10 GHCERM O=C([O-])CC[N@H+](Cc1ccccc1)Cc1cc(Br)cc(F)c1[O-] ZINC000715790067 977785673 /nfs/dbraw/zinc/78/56/73/977785673.db2.gz TURAZIXAWSILES-UHFFFAOYSA-N -1 0 382.229 3.771 10 10 GHCERM O=[N+]([O-])c1cc(Cl)cc(CN[C@H](c2ncon2)c2ccc(Cl)cc2)c1[O-] ZINC000122649558 879238977 /nfs/dbraw/zinc/23/89/77/879238977.db2.gz GHXQYCJHQQYISL-AWEZNQCLSA-N -1 0 395.202 3.869 10 10 GHCERM CCOc1cccc(/C=C2\C(=O)[N-]N(c3cc(Cl)cc(Cl)c3)C2=O)c1O ZINC000001216983 206368111 /nfs/dbraw/zinc/36/81/11/206368111.db2.gz UVSCVHHLXDCBJD-MKMNVTDBSA-N -1 0 393.226 3.559 10 10 GHCERM COc1ccc(OC)c(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3C)C2=O)c1 ZINC000021670054 207234645 /nfs/dbraw/zinc/23/46/45/207234645.db2.gz RNHRDKGAVNRJTF-WJDWOHSUSA-N -1 0 380.400 3.827 10 10 GHCERM O=C([O-])c1ccc(N2C(=O)/C(=C\c3nc4ccccc4[nH]3)SC2=S)cc1 ZINC000002206978 571004745 /nfs/dbraw/zinc/00/47/45/571004745.db2.gz XKZJZAKHPDMEBI-NTEUORMPSA-N -1 0 381.438 3.667 10 10 GHCERM COc1ccc(OC)c(N2C(=O)[N-]C(=O)C(=CC=Cc3ccccc3)C2=O)c1 ZINC000002967424 206449753 /nfs/dbraw/zinc/44/97/53/206449753.db2.gz PMJKBRXAQFHMEL-FYGXEABWSA-N -1 0 378.384 3.767 10 10 GHCERM Cc1cccc(C(=O)Nc2cccc(C(=O)Nc3ccc(O)cc3C(=O)[O-])c2)c1 ZINC000009694288 206797758 /nfs/dbraw/zinc/79/77/58/206797758.db2.gz PRPZLIVMNGLIHK-UHFFFAOYSA-N -1 0 390.395 3.903 10 10 GHCERM CCCc1cc(OCC(=O)[O-])nc(Nc2ccccc2C(=O)c2ccccc2)n1 ZINC000073700826 521384741 /nfs/dbraw/zinc/38/47/41/521384741.db2.gz NNJKKGJCFWTVQW-UHFFFAOYSA-N -1 0 391.427 3.867 10 10 GHCERM CC[C@@]1(c2ccc(N[C@H](C)c3ccc(F)c(F)c3[O-])cc2)CCC(=O)NC1=O ZINC000187887079 883811663 /nfs/dbraw/zinc/81/16/63/883811663.db2.gz SHVVCYVGRAJGBT-GTJPDFRWSA-N -1 0 388.414 3.928 10 10 GHCERM COc1cc(C=C2C(=O)[N-]C(=O)N(c3c(C)cc(C)cc3C)C2=O)ccc1O ZINC000017086513 207084921 /nfs/dbraw/zinc/08/49/21/207084921.db2.gz UGSGUHGOIFAUEM-DHDCSXOGSA-N -1 0 380.400 3.833 10 10 GHCERM O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cccc2c1NCC2 ZINC000089210465 136175496 /nfs/dbraw/zinc/17/54/96/136175496.db2.gz CLXVQNVDUPILKX-GDNBJRDFSA-N -1 0 383.860 3.980 10 10 GHCERM COc1ccc([C@H](NCc2c([O-])ccc(Cl)c2F)c2nccn2C)cc1 ZINC000190739210 884118911 /nfs/dbraw/zinc/11/89/11/884118911.db2.gz XASGBRUDYJHXJV-SFHVURJKSA-N -1 0 375.831 3.806 10 10 GHCERM COc1ccc(C=C2C(=O)[N-]C(=S)N(c3cccc(Cl)c3)C2=O)cc1O ZINC000001197731 206366888 /nfs/dbraw/zinc/36/68/88/206366888.db2.gz BKTIKVSHVJEFPW-NTUHNPAUSA-N -1 0 388.832 3.726 10 10 GHCERM COc1ccc2ccccc2c1/C=C1/C(=O)[N-]C(=O)N(c2ccccc2C)C1=O ZINC000014132653 207011724 /nfs/dbraw/zinc/01/17/24/207011724.db2.gz MTYSLPMEMLAHCJ-AQTBWJFISA-N -1 0 386.407 3.823 10 10 GHCERM CC(C)OC(=O)CCNC(=O)c1ccc(NN=C2C=CC(=O)C(C(=O)[O-])=C2)cc1 ZINC000077272193 208036556 /nfs/dbraw/zinc/03/65/56/208036556.db2.gz XSIWYAAWJFZDML-GHVJWSGMSA-N -1 0 399.403 3.577 10 10 in-vitro GHCERM Cc1nc([C@@H](NCc2cc(Cl)cc([N+](=O)[O-])c2[O-])c2ccccc2F)no1 ZINC000114774028 870172141 /nfs/dbraw/zinc/17/21/41/870172141.db2.gz QZUCCCIIVHSYEP-HNNXBMFYSA-N -1 0 392.774 3.664 10 10 GHCERM COc1cc(/C=C2/SC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)ccc1O ZINC000001227131 209316573 /nfs/dbraw/zinc/31/65/73/209316573.db2.gz MLBIXYSBUNQOPP-OQLLNIDSSA-N -1 0 387.438 3.505 10 10 GHCERM O=C([O-])COc1cccc(/C=C2/SC(=S)N(c3ccccc3F)C2=O)c1 ZINC000016909549 210198303 /nfs/dbraw/zinc/19/83/03/210198303.db2.gz FZANMGCHCNTAJS-OQLLNIDSSA-N -1 0 389.429 3.695 10 10 GHCERM O=[N+]([O-])c1cc(Cl)cc(CN[C@@H](c2ncon2)c2ccc(Cl)cc2)c1[O-] ZINC000122649816 879238821 /nfs/dbraw/zinc/23/88/21/879238821.db2.gz GHXQYCJHQQYISL-CQSZACIVSA-N -1 0 395.202 3.869 10 10 GHCERM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2nc(-c3ccc(F)cc3)cs2)c1 ZINC000004244458 840381147 /nfs/dbraw/zinc/38/11/47/840381147.db2.gz SRPNQHMBORROKH-UHFFFAOYSA-N -1 0 379.394 3.658 10 10 GHCERM C=C(C=C1Sc2ccccc2N1CC)C1SC(=S)N(CC(=O)[O-])C1=O ZINC000095933090 211283408 /nfs/dbraw/zinc/28/34/08/211283408.db2.gz HDPBBRXFKOXJEB-BXCQWJFKSA-N -1 0 392.527 3.679 10 10 GHCERM CCc1nc(Nc2ccccc2C(=O)c2ccccc2)nc(OCC(=O)[O-])c1C ZINC000073700869 210747336 /nfs/dbraw/zinc/74/73/36/210747336.db2.gz FIKIBKKUTPZVGD-UHFFFAOYSA-N -1 0 391.427 3.785 10 10 GHCERM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2nc(-c3ccc(F)cc3)cs2)cc1 ZINC000001512631 842826862 /nfs/dbraw/zinc/82/68/62/842826862.db2.gz RVTKWIDJTUMUMI-UHFFFAOYSA-N -1 0 379.394 3.658 10 10 GHCERM Cc1ccc(-c2cc(OCC(=O)[O-])nc(NCc3ccc(N(C)C)cc3)n2)cc1 ZINC000073706343 525736937 /nfs/dbraw/zinc/73/69/37/525736937.db2.gz QJYPMFBQUNLBSA-UHFFFAOYSA-N -1 0 392.459 3.594 10 10 GHCERM COc1ccc([C@@H](NCc2c([O-])ccc(Cl)c2F)c2nccn2C)cc1 ZINC000190739187 884118720 /nfs/dbraw/zinc/11/87/20/884118720.db2.gz XASGBRUDYJHXJV-GOSISDBHSA-N -1 0 375.831 3.806 10 10 GHCERM Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)[O-])ccc1-c1ccc(Cl)cc1O ZINC000072266232 222218432 /nfs/dbraw/zinc/21/84/32/222218432.db2.gz OUYJAZKBQVDHOF-UHFFFAOYSA-N -1 0 398.846 3.928 10 10 in-vivo GHCERM CN1c2ccccc2C(C)(C)/C1=C/C=C1/SC(=S)N(CCC(=O)[O-])C1=O ZINC000013286165 221265579 /nfs/dbraw/zinc/26/55/79/221265579.db2.gz JVWYTZGULFPUKA-YVKOIJOCSA-N -1 0 388.514 3.517 10 10 GHCERM COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3)C2=O)c2ccccc12 ZINC000001197462 212228451 /nfs/dbraw/zinc/22/84/51/212228451.db2.gz MSDQEWXQAWPSIE-QGOAFFKASA-N -1 0 388.448 3.680 10 10 GHCERM O=C([O-])COc1ccc(/C=C2\SC(=S)N(C3CCCCC3)C2=O)cc1 ZINC000016400265 221361864 /nfs/dbraw/zinc/36/18/64/221361864.db2.gz ANHOIRAJFZJBRQ-GDNBJRDFSA-N -1 0 377.487 3.684 10 10 GHCERM