smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1NC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1 ZINC000006017350 552519908 /nfs/dbraw/zinc/51/99/08/552519908.db2.gz RSIJAKSEPJCQOR-UHFFFAOYSA-N -1 1 522.974 2.874 50 30 KFEAMM C=CCN(c1ccccc1)S(=O)(=O)c1ccc2[n-]cc(C(=O)N3CCC4(CC3)OCCO4)c(=O)c2c1 ZINC000006296460 552578995 /nfs/dbraw/zinc/57/89/95/552578995.db2.gz JCSOKSDRJJXCKX-UHFFFAOYSA-N -1 1 509.584 2.889 50 30 KFEAMM C=CCOc1c(I)cc(I)cc1/C=C1\NC(=S)[N-]C1=O ZINC000008435281 553030154 /nfs/dbraw/zinc/03/01/54/553030154.db2.gz WEECNESNXKIZLL-YHYXMXQVSA-N -1 1 512.110 2.806 50 30 KFEAMM O=C1Nc2c(cc(Cl)cc2Cl)C1=N[N-]c1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-] ZINC000012561307 553394576 /nfs/dbraw/zinc/39/45/76/553394576.db2.gz JHKFWXDFOHWWNA-UHFFFAOYSA-N -1 1 500.320 2.691 50 30 KFEAMM CCC1=C(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)C(=O)c2c(O)c(Cl)c(Cl)c([O-])c2C1=O ZINC000079183223 553666406 /nfs/dbraw/zinc/66/64/06/553666406.db2.gz CZUNPHDKOQTAAB-ZELDCSPKSA-N -1 1 633.386 2.547 50 30 biogenic KFEAMM COc1cc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)cc(Br)c1OS(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000097958841 553858389 /nfs/dbraw/zinc/85/83/89/553858389.db2.gz FBOXMKMPTRSLRH-LVGSUZFTSA-N -1 1 599.441 2.580 50 30 KFEAMM COc1cc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)cc(Br)c1OS(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000097958842 553858373 /nfs/dbraw/zinc/85/83/73/553858373.db2.gz FBOXMKMPTRSLRH-OLGPUJBVSA-N -1 1 599.441 2.580 50 30 KFEAMM COc1cc(CN=Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)c(Br)c(Br)c1[O-] ZINC000097997772 554040609 /nfs/dbraw/zinc/04/06/09/554040609.db2.gz RPYFCWKNMFUBKP-SSDVNMTOSA-N -1 1 557.247 2.994 50 30 KFEAMM Cc1cc([C@@]2(c3cc(C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)[O-])c3)OS(=O)(=O)c3ccccc32)ccc1O ZINC000100110854 554221576 /nfs/dbraw/zinc/22/15/76/554221576.db2.gz OGODTFKKGYRAQJ-SANMLTNESA-N -1 1 527.551 2.697 50 30 KFEAMM Cc1cc([C@]2(c3cc(C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)[O-])c3)OS(=O)(=O)c3ccccc32)ccc1O ZINC000100110858 554221566 /nfs/dbraw/zinc/22/15/66/554221566.db2.gz OGODTFKKGYRAQJ-AREMUKBSSA-N -1 1 527.551 2.697 50 30 KFEAMM CC(C)OC(=O)CCc1nnc([S-])n(/N=C/c2cc(Br)cc(Br)c2O)c1=O ZINC000101095215 554584411 /nfs/dbraw/zinc/58/44/11/554584411.db2.gz VQZJBAFILOAXCZ-FBCYGCLPSA-N -1 1 520.203 2.924 50 30 KFEAMM Cc1cc(/C(c2ccccc2S(=O)(=O)[O-])=C2\C=C(C)C(=O)C(C[N@@H+](C)CC(=O)[O-])=C2)cc(C[NH+](C)CC(=O)[O-])c1O ZINC000102312457 554909992 /nfs/dbraw/zinc/90/99/92/554909992.db2.gz FQELMACOLYJXDN-OOAXWGSJSA-N -1 1 584.647 2.737 50 30 KFEAMM Cc1cc(/C(c2ccccc2S(=O)(=O)[O-])=C2\C=C(C)C(=O)C(C[N@H+](C)CC(=O)[O-])=C2)cc(C[NH+](C)CC(=O)[O-])c1O ZINC000102312457 554909988 /nfs/dbraw/zinc/90/99/88/554909988.db2.gz FQELMACOLYJXDN-OOAXWGSJSA-N -1 1 584.647 2.737 50 30 KFEAMM Cc1cc(/C(c2ccccc2S(=O)(=O)[O-])=C2\C=C(C)C(=O)C(C[NH+](C)CC(=O)[O-])=C2)cc(C[N@@H+](C)CC(=O)[O-])c1O ZINC000102312457 554909985 /nfs/dbraw/zinc/90/99/85/554909985.db2.gz FQELMACOLYJXDN-OOAXWGSJSA-N -1 1 584.647 2.737 50 30 KFEAMM C=CCOc1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccc(S(=O)(=O)N(C)C)cc2)cc1 ZINC000102618842 554985530 /nfs/dbraw/zinc/98/55/30/554985530.db2.gz RBZFHZPRCFJKRC-CNNODRBYSA-N -1 1 527.521 2.606 50 30 KFEAMM C=CCOc1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccc(S(=O)(=O)N(C)C)cc2)cc1 ZINC000102618846 554985538 /nfs/dbraw/zinc/98/55/38/554985538.db2.gz RBZFHZPRCFJKRC-XQBPLPMBSA-N -1 1 527.521 2.606 50 30 KFEAMM C=CCOc1c(I)cc(I)cc1/C=C1/NC(=S)[N-]C1=O ZINC000103862109 571367569 /nfs/dbraw/zinc/36/75/69/571367569.db2.gz WEECNESNXKIZLL-BJMVGYQFSA-N -1 1 512.110 2.806 50 30 KFEAMM C=CCOc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccc(S(=O)(=O)N(C)C)cc2)cc1 ZINC000226259587 572135437 /nfs/dbraw/zinc/13/54/37/572135437.db2.gz RBZFHZPRCFJKRC-IPJJNNNSSA-N -1 1 527.521 2.606 50 30 KFEAMM C=CCOc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccc(S(=O)(=O)N(C)C)cc2)cc1 ZINC000229991771 572177115 /nfs/dbraw/zinc/17/71/15/572177115.db2.gz RBZFHZPRCFJKRC-DXIQSLLYSA-N -1 1 527.521 2.606 50 30 KFEAMM CN(CCO)c1ccc(C=[NH+][N-]c2ccc(S(=O)(=O)Nc3ccccc3C(=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000254402861 1059754872 /nfs/dbraw/zinc/75/48/72/1059754872.db2.gz KRJHDDMEYKJMKP-UHFFFAOYSA-N -1 1 513.532 2.968 50 30 KFEAMM CN(CCO)c1ccc(CN=Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000254402861 1059754852 /nfs/dbraw/zinc/75/48/52/1059754852.db2.gz KRJHDDMEYKJMKP-UHFFFAOYSA-N -1 1 513.532 2.968 50 30 KFEAMM Cc1cc(C=NNc2nc(C)cc(=O)[n-]2)c(C)n1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 ZINC000254506798 1059756630 /nfs/dbraw/zinc/75/66/30/1059756630.db2.gz GDLOJSYWNPKSAL-UHFFFAOYSA-N -1 1 539.662 2.965 50 30 KFEAMM CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N[C@H](Cc3ccccc3)c3n[nH]c(=O)[n-]3)C1=O)O2 ZINC000263586550 572123605 /nfs/dbraw/zinc/12/36/05/572123605.db2.gz VPXDYJRUIZUHCD-MYMDJSPXSA-N -1 1 530.537 2.554 50 30 KFEAMM CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N[C@@H](Cc3ccccc3)c3n[nH]c(=O)[n-]3)C1=O)O2 ZINC000263586551 572123765 /nfs/dbraw/zinc/12/37/65/572123765.db2.gz VPXDYJRUIZUHCD-QRAATTOOSA-N -1 1 530.537 2.554 50 30 KFEAMM COC(=O)C[C@@H](c1coc2ccc(OC)cc2c1=O)c1c2c(ccc1[O-])C(=O)/C(=C/N1CCOCC1)O2 ZINC000604405270 1059470116 /nfs/dbraw/zinc/47/01/16/1059470116.db2.gz QGASXIAVYTZGEM-RIWZNOJBSA-N -1 1 507.495 2.951 50 30 KFEAMM COC(=O)C[C@H](c1coc2ccc(OC)cc2c1=O)c1c2c(ccc1[O-])C(=O)/C(=C/N1CCOCC1)O2 ZINC000604405276 1059470143 /nfs/dbraw/zinc/47/01/43/1059470143.db2.gz QGASXIAVYTZGEM-VYZAVGSRSA-N -1 1 507.495 2.951 50 30 KFEAMM COc1ccc(C(=O)NCCC(=O)[O-])cc1NC(C)=C1C(=O)C=C2Oc3c(c(O)c(C)c(O)c3C(C)=O)[C@@]2(C)C1=O ZINC000824726341 1059475304 /nfs/dbraw/zinc/47/53/04/1059475304.db2.gz BEGYRXYJPSNDNT-BCMZQPROSA-N -1 1 564.547 2.894 50 30 KFEAMM COc1ccc(C(=O)NCCC(=O)[O-])cc1N=C(C)C1C(=O)C=C2Oc3c(c(O)c(C)c(O)c3C(C)=O)[C@@]2(C)C1=O ZINC000824726341 1059475296 /nfs/dbraw/zinc/47/52/96/1059475296.db2.gz BEGYRXYJPSNDNT-BCMZQPROSA-N -1 1 564.547 2.894 50 30 KFEAMM COc1ccc(C(=O)NCC(=O)[O-])cc1NC(C)=C1C(=O)C=C2Oc3c(c(O)c(C)c(O)c3C(C)=O)[C@@]2(C)C1=O ZINC000824726372 1059475554 /nfs/dbraw/zinc/47/55/54/1059475554.db2.gz VHIFELBUIHEFCN-XGOYUMGASA-N -1 1 550.520 2.504 50 30 KFEAMM COc1ccc(C(=O)NCC(=O)[O-])cc1N=C(C)C1C(=O)C=C2Oc3c(c(O)c(C)c(O)c3C(C)=O)[C@@]2(C)C1=O ZINC000824726372 1059475545 /nfs/dbraw/zinc/47/55/45/1059475545.db2.gz VHIFELBUIHEFCN-XGOYUMGASA-N -1 1 550.520 2.504 50 30 KFEAMM CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)Nc3cc(-c4nnn(CCCC(=O)[O-])n4)ccc3O)C1=O)O2 ZINC000828512152 1059554875 /nfs/dbraw/zinc/55/48/75/1059554875.db2.gz WLWWLZZEUXDCMS-BCMZQPROSA-N -1 1 589.561 2.905 50 30 KFEAMM