smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCC[NH+]1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2CCCOc2ccc(N4CCOCC4)cc2CNCC3=O)CC1 ZINC000072320698 553647856 /nfs/dbraw/zinc/64/78/56/553647856.db2.gz OHLFLSQUBNLHMJ-DQEYMECFSA-N 1 1 557.736 1.431 40 10 KDCBMO O=C(CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)NCCC[NH+]3CCOCC3)C2=O)SC1=S)NCCCN1CCOCC1 ZINC000150406958 571480042 /nfs/dbraw/zinc/48/00/42/571480042.db2.gz KAPVXJYOJIYUOF-WCWDXBQESA-N 1 1 686.948 1.156 40 10 KDCBMO Cn1cc(-c2ccc3c(c2)OCC[C@@H]2CC[C@H](O)[C@@H](CNC(=O)[C@@H]4C[N@@H+](Cc5ccccc5O)CCN4C3=O)O2)cn1 ZINC000253399127 572284590 /nfs/dbraw/zinc/28/45/90/572284590.db2.gz ILQYMIMPAMRLHI-HGAMEBRSSA-N 1 1 575.666 1.927 40 10 KDCBMO Cn1cc(-c2ccc3c(c2)OCC[C@@H]2CC[C@H](O)[C@@H](CNC(=O)[C@@H]4C[N@H+](Cc5ccccc5O)CCN4C3=O)O2)cn1 ZINC000253399127 572284589 /nfs/dbraw/zinc/28/45/89/572284589.db2.gz ILQYMIMPAMRLHI-HGAMEBRSSA-N 1 1 575.666 1.927 40 10 KDCBMO CS(=O)(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CC[N@@H+](Cc4ccccc4O)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253403220 572285744 /nfs/dbraw/zinc/28/57/44/572285744.db2.gz PPEDVKJDTBGSRI-TYDNGALESA-N 1 1 572.684 1.083 40 10 KDCBMO CS(=O)(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CC[N@H+](Cc4ccccc4O)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253403220 572285743 /nfs/dbraw/zinc/28/57/43/572285743.db2.gz PPEDVKJDTBGSRI-TYDNGALESA-N 1 1 572.684 1.083 40 10 KDCBMO COCC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CC[N@@H+](Cc4ccccc4O)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253405885 572286300 /nfs/dbraw/zinc/28/63/00/572286300.db2.gz TWURUUXNPNSHHS-WCJVPVSSSA-N 1 1 566.655 1.296 40 10 KDCBMO COCC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CC[N@H+](Cc4ccccc4O)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253405885 572286298 /nfs/dbraw/zinc/28/62/98/572286298.db2.gz TWURUUXNPNSHHS-WCJVPVSSSA-N 1 1 566.655 1.296 40 10 KDCBMO O=C1NC[C@H]2O[C@@H](CC[C@H]2n2cc(CN3CCOCC3)nn2)CCOc2ccccc2C(=O)N2CC[N@H+](Cc3ccccc3O)C[C@@H]12 ZINC000253407006 572286683 /nfs/dbraw/zinc/28/66/83/572286683.db2.gz VOAFLCRTYAIXMY-MDBSOONOSA-N 1 1 645.761 1.830 40 10 KDCBMO O=C1NC[C@H]2O[C@@H](CC[C@H]2n2cc(CN3CCOCC3)nn2)CCOc2ccccc2C(=O)N2CC[N@@H+](Cc3ccccc3O)C[C@@H]12 ZINC000253407006 572286682 /nfs/dbraw/zinc/28/66/82/572286682.db2.gz VOAFLCRTYAIXMY-MDBSOONOSA-N 1 1 645.761 1.830 40 10 KDCBMO CC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CC[N@@H+](Cc4ccccc4O)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253408417 572286780 /nfs/dbraw/zinc/28/67/80/572286780.db2.gz XWJODEMIELQEGI-WCJVPVSSSA-N 1 1 536.629 1.670 40 10 KDCBMO CC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CC[N@H+](Cc4ccccc4O)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253408417 572286779 /nfs/dbraw/zinc/28/67/79/572286779.db2.gz XWJODEMIELQEGI-WCJVPVSSSA-N 1 1 536.629 1.670 40 10 KDCBMO CS(=O)(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N[C@H]3C[C@@H](C(=O)NC[C@H]1O2)[N@@H+](Cc1ccccc1O)C3 ZINC000514287428 1066394309 /nfs/dbraw/zinc/39/43/09/1066394309.db2.gz BHUSGHOFKRWPAJ-NPCORKRRSA-N 1 1 572.684 1.129 40 10 KDCBMO CS(=O)(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N[C@H]3C[C@@H](C(=O)NC[C@H]1O2)[N@H+](Cc1ccccc1O)C3 ZINC000514287428 1066394298 /nfs/dbraw/zinc/39/42/98/1066394298.db2.gz BHUSGHOFKRWPAJ-NPCORKRRSA-N 1 1 572.684 1.129 40 10 KDCBMO Cn1cc(-c2ccc3c(c2)OCC[C@@H]2CC[C@H](O)[C@@H](CNC(=O)[C@@H]4C[C@@H](C[N@H+]4Cc4ccccc4O)NC3=O)O2)cn1 ZINC000514287631 1066394687 /nfs/dbraw/zinc/39/46/87/1066394687.db2.gz RWODQBKDLOMCNQ-RHXAUZQJSA-N 1 1 575.666 1.973 40 10 KDCBMO Cn1cc(-c2ccc3c(c2)OCC[C@@H]2CC[C@H](O)[C@@H](CNC(=O)[C@@H]4C[C@@H](C[N@@H+]4Cc4ccccc4O)NC3=O)O2)cn1 ZINC000514287631 1066394677 /nfs/dbraw/zinc/39/46/77/1066394677.db2.gz RWODQBKDLOMCNQ-RHXAUZQJSA-N 1 1 575.666 1.973 40 10 KDCBMO COCC(=O)N1CC[N@@H+](CC2(O)CCN(c3ccc(OC)cc3)CC2)C[C@](O)(COc2cccc(F)c2)C1 ZINC000585283749 1066220397 /nfs/dbraw/zinc/22/03/97/1066220397.db2.gz ULHATFYARWMDDQ-MUUNZHRXSA-N 1 1 531.625 1.766 40 10 KDCBMO COCC(=O)N1CC[N@@H+](CC2(O)CCN(c3ccc(OC)cc3)CC2)C[C@@](O)(COc2cccc(F)c2)C1 ZINC000585283753 1066220594 /nfs/dbraw/zinc/22/05/94/1066220594.db2.gz ULHATFYARWMDDQ-NDEPHWFRSA-N 1 1 531.625 1.766 40 10 KDCBMO COCC(=O)N1CC[N@@H+](CC2(O)CCN(c3ccc(OC)cc3)CC2)C[C@](O)(COc2cc(F)cc(F)c2)C1 ZINC000585284185 1066221206 /nfs/dbraw/zinc/22/12/06/1066221206.db2.gz VPBGGZALUHQNCF-MUUNZHRXSA-N 1 1 549.615 1.905 40 10 KDCBMO COCC(=O)N1CC[N@@H+](CC2(O)CCN(c3ccc(OC)cc3)CC2)C[C@@](O)(COc2cc(F)cc(F)c2)C1 ZINC000585284192 1066221557 /nfs/dbraw/zinc/22/15/57/1066221557.db2.gz VPBGGZALUHQNCF-NDEPHWFRSA-N 1 1 549.615 1.905 40 10 KDCBMO COCC(=O)N1CC[N@@H+](CC2(O)CCN(c3ccc(OC)cc3)CC2)C[C@](O)(COc2cccc(F)c2F)C1 ZINC000585287804 1066220559 /nfs/dbraw/zinc/22/05/59/1066220559.db2.gz SETKWHRPMGBODA-MUUNZHRXSA-N 1 1 549.615 1.905 40 10 KDCBMO COCC(=O)N1CC[N@@H+](CC2(O)CCN(c3ccc(OC)cc3)CC2)C[C@@](O)(COc2cccc(F)c2F)C1 ZINC000585287805 1066220333 /nfs/dbraw/zinc/22/03/33/1066220333.db2.gz SETKWHRPMGBODA-NDEPHWFRSA-N 1 1 549.615 1.905 40 10 KDCBMO COCC[NH+]1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2C=CCOc2ccc(N4CCC[C@H]4COC)cc2CNCC3=O)CC1 ZINC000958317604 1066406797 /nfs/dbraw/zinc/40/67/97/1066406797.db2.gz IJBUCTPSABXJSA-ZEZDXWPOSA-N 1 1 583.774 1.985 40 10 KDCBMO CC(=O)N1CCC(c2ccc3c(c2)O[C@H]2C[N@@H+](Cc4ccccc4O)C[C@H]2N(C)C[C@@H](O)CNS3(=O)=O)CC1 ZINC001534611606 1066422759 /nfs/dbraw/zinc/42/27/59/1066422759.db2.gz APXRJSZLKNQLIR-XFAFFCHDSA-N 1 1 558.701 1.335 40 10 KDCBMO Cn1cc(-c2ccc3c(c2)O[C@H]2C[N@@H+](Cc4ccccc4O)C[C@H]2N(C)C[C@@H](O)CNS3(=O)=O)cn1 ZINC001534611732 1066422692 /nfs/dbraw/zinc/42/26/92/1066422692.db2.gz CFCYFFPFEOQRBL-IMSXRSKXSA-N 1 1 513.620 1.009 40 10 KDCBMO CN1C[C@@H](O)CNS(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]2C[N@@H+](Cc3ccccc3O)C[C@H]21 ZINC001534612066 1066422717 /nfs/dbraw/zinc/42/27/17/1066422717.db2.gz FBLRPWUTLLYHJE-FBLLAGFSSA-N 1 1 510.616 1.671 40 10 KDCBMO CN1C[C@@H](O)CNS(=O)(=O)c2ccc(C3CCOCC3)cc2O[C@H]2C[N@@H+](Cc3ccccc3O)C[C@H]21 ZINC001534613061 1066424646 /nfs/dbraw/zinc/42/46/46/1066424646.db2.gz OINHYXDDXJXYEG-FBLLAGFSSA-N 1 1 517.648 1.503 40 10 KDCBMO