smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(/C=C2\SC(=S)N(CCC(=O)NCCC[NH+]3CCOCC3)C2=O)cc(OC)c1OC ZINC000008871610 553171752 /nfs/dbraw/zinc/17/17/52/553171752.db2.gz LNAAEAPGAQPPEU-CYVLTUHYSA-N 1 1 509.650 2.142 40 10 KECBMO CN1C(=O)C(=Cc2cc([N+](=O)[O-])ccc2N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C(=O)N(C)C1=O ZINC000059488606 554398147 /nfs/dbraw/zinc/39/81/47/554398147.db2.gz JJSIOLOIZLOSEN-UHFFFAOYSA-N 1 1 507.503 2.080 40 10 KECBMO Cn1cc2c3c1cccc3C1=C[C@@H](C(=O)N[C@]3(C)O[C@@]4(O)[C@@H]5CCCN5C(=O)[C@H](Cc5ccccc5)N4C3=O)C[N@H+](C)[C@@H]1C2 ZINC000072266819 553646493 /nfs/dbraw/zinc/64/64/93/553646493.db2.gz SZUQJDJBJHBVBO-CTTKVJGISA-N 1 1 595.700 2.001 40 10 in-man KECBMO CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CC[NH+](C)CC4)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000100307085 554295546 /nfs/dbraw/zinc/29/55/46/554295546.db2.gz CNXANHNZKSGQQW-CUPKDKKMSA-N 1 1 535.670 2.209 40 10 KECBMO CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CC[NH+](C)CC4)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000100307090 554295492 /nfs/dbraw/zinc/29/54/92/554295492.db2.gz CNXANHNZKSGQQW-MSMNXAATSA-N 1 1 535.670 2.209 40 10 KECBMO COc1ccc(N2CCN(Cc3c(O)c(=O)cc(C[N@@H+]4C[C@H]5C[C@H](Cn6c(=O)cccc65)C4)n3C)CC2)cc1 ZINC000217566249 1066362997 /nfs/dbraw/zinc/36/29/97/1066362997.db2.gz LEIKQKSMHODYDC-FCHUYYIVSA-N 1 1 531.657 2.203 40 10 KECBMO CC(C)NC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CC[N@@H+](Cc4ccccc4O)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253398147 572284470 /nfs/dbraw/zinc/28/44/70/572284470.db2.gz GPDGAVJEQXHCLZ-DWIHMJRXSA-N 1 1 579.698 2.241 40 10 KECBMO CC(C)NC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CC[N@H+](Cc4ccccc4O)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253398147 572284469 /nfs/dbraw/zinc/28/44/69/572284469.db2.gz GPDGAVJEQXHCLZ-DWIHMJRXSA-N 1 1 579.698 2.241 40 10 KECBMO O=C(N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CC[N@H+](Cc4ccccc4O)C[C@H]3C(=O)NC[C@H]1O2)C1CCOCC1 ZINC000253400767 572285167 /nfs/dbraw/zinc/28/51/67/572285167.db2.gz LSQNUCFEQJKTGC-IXMKEJRMSA-N 1 1 606.720 2.077 40 10 KECBMO O=C(N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CC[N@@H+](Cc4ccccc4O)C[C@H]3C(=O)NC[C@H]1O2)C1CCOCC1 ZINC000253400767 572285166 /nfs/dbraw/zinc/28/51/66/572285166.db2.gz LSQNUCFEQJKTGC-IXMKEJRMSA-N 1 1 606.720 2.077 40 10 KECBMO COCc1cn([C@@H]2CC[C@H]3CCOc4ccccc4C(=O)N4CC[N@@H+](Cc5ccccc5O)C[C@H]4C(=O)NC[C@H]2O3)nn1 ZINC000253403573 572285688 /nfs/dbraw/zinc/28/56/88/572285688.db2.gz QCPTUKRCZJLVLY-PTSPBZQHSA-N 1 1 590.681 2.144 40 10 KECBMO COCc1cn([C@@H]2CC[C@H]3CCOc4ccccc4C(=O)N4CC[N@H+](Cc5ccccc5O)C[C@H]4C(=O)NC[C@H]2O3)nn1 ZINC000253403573 572285687 /nfs/dbraw/zinc/28/56/87/572285687.db2.gz QCPTUKRCZJLVLY-PTSPBZQHSA-N 1 1 590.681 2.144 40 10 KECBMO O=CN1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2/C=C\COc2ccccc2C[N@H+](Cc2ccccc2O)CC3=O)CC1 ZINC000253408996 572286971 /nfs/dbraw/zinc/28/69/71/572286971.db2.gz ZFDPCRCMXNZRNO-NEDSOWOLSA-N 1 1 546.668 2.498 40 10 KECBMO O=CN1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2/C=C\COc2ccccc2C[N@@H+](Cc2ccccc2O)CC3=O)CC1 ZINC000253408996 572286969 /nfs/dbraw/zinc/28/69/69/572286969.db2.gz ZFDPCRCMXNZRNO-NEDSOWOLSA-N 1 1 546.668 2.498 40 10 KECBMO CN(C)c1ccc(C[N@H+]2CCN3C(=O)c4ccccc4OCC[C@@H]4CC[C@@H](NC(=O)C5CCOCC5)[C@@H](CNC(=O)[C@@H]3C2)O4)cc1 ZINC000514287396 1066384374 /nfs/dbraw/zinc/38/43/74/1066384374.db2.gz VASQAFGESPOQNV-AUXUOOQGSA-N 1 1 633.790 2.437 40 10 KECBMO CN(C)c1ccc(C[N@@H+]2CCN3C(=O)c4ccccc4OCC[C@@H]4CC[C@@H](NC(=O)C5CCOCC5)[C@@H](CNC(=O)[C@@H]3C2)O4)cc1 ZINC000514287396 1066384359 /nfs/dbraw/zinc/38/43/59/1066384359.db2.gz VASQAFGESPOQNV-AUXUOOQGSA-N 1 1 633.790 2.437 40 10 KECBMO COCC(=O)N1CC[N@@H+](CC2(O)CCN(c3ccc(OC)cc3)CC2)C[C@@](O)(COc2ccc(C)c(C)c2)C1 ZINC000585281691 1066223065 /nfs/dbraw/zinc/22/30/65/1066223065.db2.gz PEKWWESDQPYLGE-PMERELPUSA-N 1 1 541.689 2.244 40 10 KECBMO COCC(=O)N1CC[N@@H+](CC2(O)CCN(c3ccc(OC)cc3)CC2)C[C@](O)(COc2ccc(C)c(C)c2)C1 ZINC000585281692 1066222823 /nfs/dbraw/zinc/22/28/23/1066222823.db2.gz PEKWWESDQPYLGE-SSEXGKCCSA-N 1 1 541.689 2.244 40 10 KECBMO COc1ccc(N2CCC(O)(C[N@H+]3CCN(C(C)=O)C[C@@](O)(COc4ccc(F)c(C)c4)C3)CC2)cc1 ZINC000585284539 1066224503 /nfs/dbraw/zinc/22/45/03/1066224503.db2.gz XZYNXXIOLIPKHO-MUUNZHRXSA-N 1 1 515.626 2.448 40 10 KECBMO COc1ccc(N2CCC(O)(C[N@H+]3CCN(C(C)=O)C[C@](O)(COc4ccc(F)c(C)c4)C3)CC2)cc1 ZINC000585284541 1066223981 /nfs/dbraw/zinc/22/39/81/1066223981.db2.gz XZYNXXIOLIPKHO-NDEPHWFRSA-N 1 1 515.626 2.448 40 10 KECBMO O=CN1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2C=CCOc2ccccc2C[N@H+](Cc2ccccc2O)CC3=O)CC1 ZINC000958317910 1066418654 /nfs/dbraw/zinc/41/86/54/1066418654.db2.gz ZFDPCRCMXNZRNO-DQEYMECFSA-N 1 1 546.668 2.498 40 10 KECBMO O=CN1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2C=CCOc2ccccc2C[N@@H+](Cc2ccccc2O)CC3=O)CC1 ZINC000958317910 1066418645 /nfs/dbraw/zinc/41/86/45/1066418645.db2.gz ZFDPCRCMXNZRNO-DQEYMECFSA-N 1 1 546.668 2.498 40 10 KECBMO COc1cccc(-c2ccc3c(c2)O[C@H]2C[N@@H+](Cc4ccccc4O)C[C@H]2N(C)C[C@@H](O)CNS3(=O)=O)c1 ZINC001534612843 1066432098 /nfs/dbraw/zinc/43/20/98/1066432098.db2.gz NDJUGXCSJOBLRR-LLGBQNBKSA-N 1 1 539.654 2.284 40 10 KECBMO