smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNC(=S)N(C)CCc1cc2c(c(OC)c1C=C1C(=O)NC(=O)N(c3ccc(F)cc3)C1=O)OCO2 ZINC000001863203 551717375 /nfs/dbraw/zinc/71/73/75/551717375.db2.gz PDFPEHHAJMPOSU-GZTJUZNOSA-N 0 2 514.535 2.412 50 10 biogenic KECALN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000002139832 1066438615 /nfs/dbraw/zinc/43/86/15/1066438615.db2.gz GAGWLKZKFIXBAW-FNGUVFISSA-N 0 2 508.556 2.478 50 10 KECALN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000002139838 1066438597 /nfs/dbraw/zinc/43/85/97/1066438597.db2.gz GAGWLKZKFIXBAW-CNSVBDKNSA-N 0 2 508.556 2.478 50 10 KECALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc4c(c3)CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@@H]3CCCN43)C2=O)c1 ZINC000002330991 552096144 /nfs/dbraw/zinc/09/61/44/552096144.db2.gz ASVSQXJAPBCKLS-FGGAIWKESA-N 0 2 541.564 2.223 50 10 KECALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc4c(c3)CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@@H]3CCCN43)C2=O)cc1 ZINC000002439763 552119555 /nfs/dbraw/zinc/11/95/55/552119555.db2.gz SGYHMJOJLXXLJW-FGGAIWKESA-N 0 2 541.564 2.223 50 10 KECALN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000008400270 553004273 /nfs/dbraw/zinc/00/42/73/553004273.db2.gz GAGWLKZKFIXBAW-UBXANZILSA-N 0 2 508.556 2.478 50 10 KECALN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000008400273 553004170 /nfs/dbraw/zinc/00/41/70/553004170.db2.gz GAGWLKZKFIXBAW-YMFQVDJJSA-N 0 2 508.556 2.478 50 10 KECALN COc1cc(NS(=O)(=O)c2ccc(NC=C3C(=O)NC(=O)N(c4cccc(C)c4)C3=O)cc2)nc(OC)n1 ZINC000008424788 553014546 /nfs/dbraw/zinc/01/45/46/553014546.db2.gz BSSVPYBMKBIVBX-AQTBWJFISA-N 0 2 538.542 2.182 50 10 KECALN COc1cc(NS(=O)(=O)c2ccc(NC=C3C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)cc2)nc(OC)n1 ZINC000008456304 553074521 /nfs/dbraw/zinc/07/45/21/553074521.db2.gz XCTXMVZKMIEUJN-AQTBWJFISA-N 0 2 538.542 2.182 50 10 KECALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(I)c1O ZINC000009259813 553227966 /nfs/dbraw/zinc/22/79/66/553227966.db2.gz SDBAODYXGGTQPP-NYYWCZLTSA-N 0 2 508.224 2.401 50 10 KECALN COc1cc(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c1O ZINC000013940419 553496306 /nfs/dbraw/zinc/49/63/06/553496306.db2.gz OAVQVZVYMLFUQN-LFYBBSHMSA-N 0 2 508.224 2.401 50 10 KECALN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000059418524 554394638 /nfs/dbraw/zinc/39/46/38/554394638.db2.gz GGXCSNJPPIWZFZ-VLOXRPPESA-N 0 2 508.556 2.478 50 10 KECALN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000059418525 554394608 /nfs/dbraw/zinc/39/46/08/554394608.db2.gz GGXCSNJPPIWZFZ-WLJFKGHSSA-N 0 2 508.556 2.478 50 10 KECALN CN1C(=O)N(C)C(=O)C2(Cc3cc(C=C4C(=O)NC(=O)N(c5cccc(F)c5)C4=O)ccc3N3CCC[C@@H]32)C1=O ZINC000097967821 553923469 /nfs/dbraw/zinc/92/34/69/553923469.db2.gz ALLJQDWZVGMXKY-PRWBYUBPSA-N 0 2 545.527 2.258 50 10 KECALN CN1C(=O)N(C)C(=O)C2(Cc3cc(C=C4C(=O)NC(=O)N(c5cccc(F)c5)C4=O)ccc3N3CCC[C@H]32)C1=O ZINC000097967822 553923594 /nfs/dbraw/zinc/92/35/94/553923594.db2.gz ALLJQDWZVGMXKY-SRKIZSPNSA-N 0 2 545.527 2.258 50 10 KECALN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccc4c(c3)CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@H]3CCCN43)C2=O)cc1 ZINC000097967872 553924550 /nfs/dbraw/zinc/92/45/50/553924550.db2.gz BMIRMFGXPAUWBL-MNJKBJKMSA-N 0 2 556.579 2.136 50 10 KECALN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccc4c(c3)CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@@H]3CCCN43)C2=O)cc1 ZINC000097967873 553924533 /nfs/dbraw/zinc/92/45/33/553924533.db2.gz BMIRMFGXPAUWBL-BARSGRSVSA-N 0 2 556.579 2.136 50 10 KECALN CN1C(=O)N(C)C(=O)C2(Cc3cc(C=C4C(=O)NC(=O)N(c5ccccc5)C4=O)ccc3N3CCC[C@H]32)C1=O ZINC000097967917 553924878 /nfs/dbraw/zinc/92/48/78/553924878.db2.gz STYWODJOAQNHTJ-CURYZJDOSA-N 0 2 527.537 2.119 50 10 KECALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc4c(c3)CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@H]3CCCN43)C2=O)c1 ZINC000097967987 553926245 /nfs/dbraw/zinc/92/62/45/553926245.db2.gz ASVSQXJAPBCKLS-VOSMRYOYSA-N 0 2 541.564 2.428 50 10 KECALN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccc4c(c3)CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@H]3CCCN43)C2=O)c1 ZINC000097968015 553926535 /nfs/dbraw/zinc/92/65/35/553926535.db2.gz BAOONQIAKRQZNR-MNJKBJKMSA-N 0 2 556.579 2.136 50 10 KECALN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccc4c(c3)CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@@H]3CCCN43)C2=O)c1 ZINC000097968016 553926673 /nfs/dbraw/zinc/92/66/73/553926673.db2.gz BAOONQIAKRQZNR-BARSGRSVSA-N 0 2 556.579 2.136 50 10 KECALN CN1C(=O)N(C)C(=O)C2(Cc3cc(C=C4C(=O)NC(=O)N(c5ccc(F)cc5)C4=O)ccc3N3CCC[C@@H]32)C1=O ZINC000097968068 553926951 /nfs/dbraw/zinc/92/69/51/553926951.db2.gz IEYNEXFQDPEXRI-UBXANZILSA-N 0 2 545.527 2.258 50 10 KECALN CN1C(=O)N(C)C(=O)C2(Cc3cc(C=C4C(=O)NC(=O)N(c5ccc(F)cc5)C4=O)ccc3N3CCC[C@H]32)C1=O ZINC000097968069 553927057 /nfs/dbraw/zinc/92/70/57/553927057.db2.gz IEYNEXFQDPEXRI-YMFQVDJJSA-N 0 2 545.527 2.258 50 10 KECALN Cc1ccccc1N1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C1=O ZINC000097968218 553929258 /nfs/dbraw/zinc/92/92/58/553929258.db2.gz QAALWMOAFYQZKK-JXTFVVQCSA-N 0 2 556.579 2.136 50 10 KECALN Cc1ccccc1N1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C1=O ZINC000097968219 553929135 /nfs/dbraw/zinc/92/91/35/553929135.db2.gz QAALWMOAFYQZKK-ZHFOUCBBSA-N 0 2 556.579 2.136 50 10 KECALN COc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C1=O ZINC000097968319 553930385 /nfs/dbraw/zinc/93/03/85/553930385.db2.gz JHWFPKXLLGIUGJ-MTPVXSITSA-N 0 2 557.563 2.128 50 10 KECALN COc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C1=O ZINC000097968320 553930395 /nfs/dbraw/zinc/93/03/95/553930395.db2.gz JHWFPKXLLGIUGJ-JIDPPIHHSA-N 0 2 557.563 2.128 50 10 KECALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc4c(c3)CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@H]3CCCN43)C2=O)cc1 ZINC000097968416 553932542 /nfs/dbraw/zinc/93/25/42/553932542.db2.gz SGYHMJOJLXXLJW-VOSMRYOYSA-N 0 2 541.564 2.428 50 10 KECALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc4c(c3)CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@H]3CCCN43)C2=O)cc1 ZINC000097968438 553932438 /nfs/dbraw/zinc/93/24/38/553932438.db2.gz LYAATYAMXSRMHY-VOSMRYOYSA-N 0 2 557.563 2.128 50 10 KECALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc4c(c3)CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@@H]3CCCN43)C2=O)cc1 ZINC000097968439 553932454 /nfs/dbraw/zinc/93/24/54/553932454.db2.gz LYAATYAMXSRMHY-FGGAIWKESA-N 0 2 557.563 2.128 50 10 KECALN O=C1NC(=O)N(Cc2ccccc2)C(=O)C1=CNCCCCCCNC=C1C(=O)NC(=O)N(Cc2ccccc2)C1=O ZINC000100922209 554521929 /nfs/dbraw/zinc/52/19/29/554521929.db2.gz NPIIHQCCKYBDMI-BOYKQRMESA-N 0 2 572.622 2.051 50 10 KECALN COc1ncc(NS(=O)(=O)c2ccc(NC=C3C(=O)NC(=O)N(c4cccc(C)c4)C3=O)cc2)c(OC)n1 ZINC000101141092 554653436 /nfs/dbraw/zinc/65/34/36/554653436.db2.gz QZXUYTMNFGNTLX-PDGQHHTCSA-N 0 2 538.542 2.182 50 10 KECALN CN(C)c1ccc([C@H](Nc2nc(O)c(CC(=O)Nc3ccc(Cl)cc3)s2)c2c(O)[nH]c(=O)[nH]c2=O)cc1 ZINC000101290711 554707978 /nfs/dbraw/zinc/70/79/78/554707978.db2.gz VRYBNKQHBSSCRY-LPHOPBHVSA-N 0 2 543.005 2.194 50 10 KECALN CN(C)c1ccc([C@H](Nc2nc(O)c(CC(=O)Nc3ccc(Cl)cc3)s2)c2c(O)[nH]c(=O)[nH]c2=O)cc1 ZINC000101290720 554708068 /nfs/dbraw/zinc/70/80/68/554708068.db2.gz VRYBNKQHBSSCRY-APWZRJJASA-N 0 2 543.005 2.194 50 10 KECALN CSc1cccc(NC(=O)Cc2sc(N[C@@H](c3ccc(N(C)C)cc3)c3c(O)[nH]c(=O)[nH]c3=O)nc2O)c1 ZINC000101291485 554708602 /nfs/dbraw/zinc/70/86/02/554708602.db2.gz NHIUZHRHHGKWTA-PXNSSMCTSA-N 0 2 554.654 2.263 50 10 KECALN CSc1cccc(NC(=O)Cc2sc(N[C@H](c3ccc(N(C)C)cc3)c3c(O)[nH]c(=O)[nH]c3=O)nc2O)c1 ZINC000101291489 554708620 /nfs/dbraw/zinc/70/86/20/554708620.db2.gz NHIUZHRHHGKWTA-FXAWDEMLSA-N 0 2 554.654 2.263 50 10 KECALN Cc1ccc(C)c(NC(=O)Cc2sc(N[C@@H](c3ccc(N(C)C)cc3)c3c(O)[nH]c(=O)[nH]c3=O)nc2O)c1 ZINC000101541146 554795783 /nfs/dbraw/zinc/79/57/83/554795783.db2.gz CYUJVINBTPBUJU-RXVVDRJESA-N 0 2 536.614 2.157 50 10 KECALN Cc1ccc(C)c(NC(=O)Cc2sc(N[C@H](c3ccc(N(C)C)cc3)c3c(O)[nH]c(=O)[nH]c3=O)nc2O)c1 ZINC000101541161 554795799 /nfs/dbraw/zinc/79/57/99/554795799.db2.gz CYUJVINBTPBUJU-GHTZIAJQSA-N 0 2 536.614 2.157 50 10 KECALN CN(C)c1ccc([C@H](Nc2nc(O)c(CC(=O)Nc3cccc(Cl)c3)s2)c2c(O)[nH]c(=O)[nH]c2=O)cc1 ZINC000102072859 554874097 /nfs/dbraw/zinc/87/40/97/554874097.db2.gz FXHMZXNWJHPZRB-LPHOPBHVSA-N 0 2 543.005 2.194 50 10 KECALN CN(C)c1ccc([C@H](Nc2nc(O)c(CC(=O)Nc3cccc(Cl)c3)s2)c2c(O)[nH]c(=O)[nH]c2=O)cc1 ZINC000102072869 554874162 /nfs/dbraw/zinc/87/41/62/554874162.db2.gz FXHMZXNWJHPZRB-APWZRJJASA-N 0 2 543.005 2.194 50 10 KECALN Cc1cccc(NC(=O)Cc2sc(N[C@@H](c3ccc(N(C)C)cc3)c3c(O)[nH]c(=O)[nH]c3=O)nc2O)c1C ZINC000102072881 554874040 /nfs/dbraw/zinc/87/40/40/554874040.db2.gz UVGNVRUBTCVQBY-RXVVDRJESA-N 0 2 536.614 2.157 50 10 KECALN Cc1cccc(NC(=O)Cc2sc(N[C@H](c3ccc(N(C)C)cc3)c3c(O)[nH]c(=O)[nH]c3=O)nc2O)c1C ZINC000102072889 554874151 /nfs/dbraw/zinc/87/41/51/554874151.db2.gz UVGNVRUBTCVQBY-GHTZIAJQSA-N 0 2 536.614 2.157 50 10 KECALN Cc1ccc(NC(=O)Cc2sc(N[C@@H](c3ccc(N(C)C)cc3)c3c(O)[nH]c(=O)[nH]c3=O)nc2O)c(C)c1 ZINC000102072895 554874137 /nfs/dbraw/zinc/87/41/37/554874137.db2.gz WNYPQVFCSODNHA-RXVVDRJESA-N 0 2 536.614 2.157 50 10 KECALN Cc1ccc(NC(=O)Cc2sc(N[C@H](c3ccc(N(C)C)cc3)c3c(O)[nH]c(=O)[nH]c3=O)nc2O)c(C)c1 ZINC000102072902 554874178 /nfs/dbraw/zinc/87/41/78/554874178.db2.gz WNYPQVFCSODNHA-GHTZIAJQSA-N 0 2 536.614 2.157 50 10 KECALN Cc1ccc(NC(=O)Cc2sc(N[C@@H](c3ccc(N(C)C)cc3)c3c(O)[nH]c(=O)[nH]c3=O)nc2O)cc1C ZINC000102072910 554874355 /nfs/dbraw/zinc/87/43/55/554874355.db2.gz MDGCIYYOJROTHE-RXVVDRJESA-N 0 2 536.614 2.157 50 10 KECALN Cc1ccc(NC(=O)Cc2sc(N[C@H](c3ccc(N(C)C)cc3)c3c(O)[nH]c(=O)[nH]c3=O)nc2O)cc1C ZINC000102072919 554874360 /nfs/dbraw/zinc/87/43/60/554874360.db2.gz MDGCIYYOJROTHE-GHTZIAJQSA-N 0 2 536.614 2.157 50 10 KECALN COc1cc(NS(=O)(=O)c2ccc(NC=C3C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)cc2)nc(OC)n1 ZINC000103247521 555343742 /nfs/dbraw/zinc/34/37/42/555343742.db2.gz XCTXMVZKMIEUJN-QGOAFFKASA-N 0 2 538.542 2.182 50 10 KECALN COc1cc(NS(=O)(=O)c2ccc(NC=C3C(=O)NC(=O)N(c4cccc(C)c4)C3=O)cc2)nc(OC)n1 ZINC000103877196 571368520 /nfs/dbraw/zinc/36/85/20/571368520.db2.gz BSSVPYBMKBIVBX-QGOAFFKASA-N 0 2 538.542 2.182 50 10 KECALN CC(C)C[C@@H](NC(=O)[C@H](NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(O)c-3c(=O)c2O)[C@@H](O)[C@@H](O)[C@@H]1O)C(C)C)C(=O)OC(C)(C)C ZINC000150413654 571484661 /nfs/dbraw/zinc/48/46/61/571484661.db2.gz GOOFZOQDLIMARN-OWPWEUQPSA-N 0 2 714.765 2.071 50 10 KECALN CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000252668955 572274334 /nfs/dbraw/zinc/27/43/34/572274334.db2.gz GAGWLKZKFIXBAW-NRFANRHFSA-N 0 2 508.556 2.478 50 10 KECALN CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000252668956 572274350 /nfs/dbraw/zinc/27/43/50/572274350.db2.gz GAGWLKZKFIXBAW-OAQYLSRUSA-N 0 2 508.556 2.478 50 10 KECALN CC(C)C[C@@H](NC(=O)[C@H](NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(O)c-3c(=O)c2O)[C@H](O)[C@@H](O)[C@@H]1O)C(C)C)C(=O)OC(C)(C)C ZINC000253487193 572290292 /nfs/dbraw/zinc/29/02/92/572290292.db2.gz GOOFZOQDLIMARN-NFKWAUNYSA-N 0 2 714.765 2.071 50 10 KECALN CC(C)C[C@@H](NC(=O)[C@H](NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(O)c-3c(=O)c2O)[C@H](O)[C@H](O)[C@@H]1O)C(C)C)C(=O)OC(C)(C)C ZINC000253487194 572290334 /nfs/dbraw/zinc/29/03/34/572290334.db2.gz GOOFZOQDLIMARN-OWDRAJCWSA-N 0 2 714.765 2.071 50 10 KECALN CC(C)C[C@@H](NC(=O)[C@H](NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(O)c-3c(=O)c2O)[C@@H](O)[C@H](O)[C@@H]1O)C(C)C)C(=O)OC(C)(C)C ZINC000253487195 572290375 /nfs/dbraw/zinc/29/03/75/572290375.db2.gz GOOFZOQDLIMARN-WKWDHYKZSA-N 0 2 714.765 2.071 50 10 KECALN