smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@H+](Cc1cc(C[C@H]2C[NH2+]CC[C@H]2CC(=O)N2CCc3ccccc3C2)no1)Cc1ccccc1 ZINC000012482129 523172456 /nfs/dbraw/zinc/17/24/56/523172456.db2.gz PDHFHKYDMVSWCD-AHWVRZQESA-N 2 1 472.633 4.050 10 0 biogenic JIAEMP C[N@@H+](Cc1cc(C[C@H]2C[NH2+]CC[C@H]2CC(=O)N2CCc3ccccc3C2)no1)Cc1ccccc1 ZINC000012482129 523172466 /nfs/dbraw/zinc/17/24/66/523172466.db2.gz PDHFHKYDMVSWCD-AHWVRZQESA-N 2 1 472.633 4.050 10 0 biogenic JIAEMP CCOc1cc(C[N@H+]2CCC[C@@H](c3ccnc(SCC[NH+]4CCCC4)n3)C2)ccc1OC ZINC000014994571 520695672 /nfs/dbraw/zinc/69/56/72/520695672.db2.gz LPEKYNSTAIVZIT-OAQYLSRUSA-N 2 1 456.656 4.451 10 0 JIAEMP COc1cc2c(cc1N1CC[NH+](C)CC1)[nH+]cc(C(N)=O)c2Nc1cccc(Cl)c1Cl ZINC000040933424 563156860 /nfs/dbraw/zinc/15/68/60/563156860.db2.gz RVJLRHLTXYUCLQ-UHFFFAOYSA-N 2 1 460.365 4.145 10 0 JIAEMP Cc1ccc(-n2ncc(C(=O)NCCC[N@H+]3CCc4ccccc4C3)c2C2CC[NH2+]CC2)c(C)c1 ZINC000021151333 195282669 /nfs/dbraw/zinc/28/26/69/195282669.db2.gz GBUZJKZLUARMJO-UHFFFAOYSA-N 2 1 471.649 4.134 10 0 JIAEMP OCC[NH2+]CCC[NH2+]Cc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl ZINC000013732902 555604825 /nfs/dbraw/zinc/60/48/25/555604825.db2.gz UQEPXEFNSBPTDY-UHFFFAOYSA-N 2 1 462.215 4.397 10 0 JIAEMP CCOc1ccc2nc(N3CCC[C@@H]([NH+]4CCC([NH+]5CCSCC5)CC4)CC3)nc(C)c2c1 ZINC000014989551 521303908 /nfs/dbraw/zinc/30/39/08/521303908.db2.gz XXNFUYQEKBPMLO-OAQYLSRUSA-N 2 1 469.699 4.209 10 0 JIAEMP C[NH+](C)CCCOc1ccc(C[N@H+]2CC[C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)cc1 ZINC000003964101 562931167 /nfs/dbraw/zinc/93/11/67/562931167.db2.gz AMSSIFVGNFEEFU-IBGZPJMESA-N 2 1 450.410 4.328 10 0 in-vitro JIAEMP COc1cc(/C=C/C[N@H+]2CCC[C@H](c3ccnc(SCC[NH+]4CCCC4)n3)C2)ccc1O ZINC000014972391 521940596 /nfs/dbraw/zinc/94/05/96/521940596.db2.gz KQMVEDRZWQSXFS-LWQICCLCSA-N 2 1 454.640 4.272 10 0 JIAEMP CCN(CC)C(=O)[C@H]1CCC[N@H+](Cc2ccc3c(c2)C[NH+](Cc2ccc4c(c2)CCO4)CCO3)C1 ZINC000014994983 520539897 /nfs/dbraw/zinc/53/98/97/520539897.db2.gz VQTVCYDTYPYUAC-VWLOTQADSA-N 2 1 477.649 4.097 10 0 JIAEMP CCN(CC)C(=O)[C@H]1CCC[N@@H+](Cc2ccc3c(c2)C[NH+](Cc2ccc4c(c2)CCO4)CCO3)C1 ZINC000014994983 520539900 /nfs/dbraw/zinc/53/99/00/520539900.db2.gz VQTVCYDTYPYUAC-VWLOTQADSA-N 2 1 477.649 4.097 10 0 JIAEMP CCN(CC)C(=O)[C@H]1CCC[NH+](Cc2ccc3c(c2)C[N@@H+](Cc2ccc4c(c2)CCO4)CCO3)C1 ZINC000014994983 520539907 /nfs/dbraw/zinc/53/99/07/520539907.db2.gz VQTVCYDTYPYUAC-VWLOTQADSA-N 2 1 477.649 4.097 10 0 JIAEMP CCN(CC)C(=O)[C@H]1CCC[NH+](Cc2ccc3c(c2)C[N@H+](Cc2ccc4c(c2)CCO4)CCO3)C1 ZINC000014994983 520539914 /nfs/dbraw/zinc/53/99/14/520539914.db2.gz VQTVCYDTYPYUAC-VWLOTQADSA-N 2 1 477.649 4.097 10 0 JIAEMP CCOc1ccc2nc(N3CCC[C@H]([NH+]4CCC([NH+]5CCSCC5)CC4)CC3)nc(C)c2c1 ZINC000014989553 521303141 /nfs/dbraw/zinc/30/31/41/521303141.db2.gz XXNFUYQEKBPMLO-NRFANRHFSA-N 2 1 469.699 4.209 10 0 JIAEMP COc1cc(OC)c(OC)cc1C[N@H+]1CCC[C@H](c2ccnc(SCC[NH+]3CCCC3)n2)C1 ZINC000011965520 555871598 /nfs/dbraw/zinc/87/15/98/555871598.db2.gz VZYHRZLTRBBUIS-IBGZPJMESA-N 2 1 472.655 4.070 10 0 JIAEMP CCOc1cc(C[N@H+]2CCC[C@H](c3ccnc(SCC[NH+]4CCCC4)n3)C2)ccc1OC ZINC000014994573 520700906 /nfs/dbraw/zinc/70/09/06/520700906.db2.gz LPEKYNSTAIVZIT-NRFANRHFSA-N 2 1 456.656 4.451 10 0 JIAEMP CCN(CC)C(=O)[C@@H]1CCC[N@H+](Cc2ccc3c(c2)C[NH+](Cc2ccc4c(c2)CCO4)CCO3)C1 ZINC000014994981 520527255 /nfs/dbraw/zinc/52/72/55/520527255.db2.gz VQTVCYDTYPYUAC-RUZDIDTESA-N 2 1 477.649 4.097 10 0 JIAEMP CCN(CC)C(=O)[C@@H]1CCC[N@@H+](Cc2ccc3c(c2)C[NH+](Cc2ccc4c(c2)CCO4)CCO3)C1 ZINC000014994981 520527267 /nfs/dbraw/zinc/52/72/67/520527267.db2.gz VQTVCYDTYPYUAC-RUZDIDTESA-N 2 1 477.649 4.097 10 0 JIAEMP CCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2ccc3c(c2)C[N@@H+](Cc2ccc4c(c2)CCO4)CCO3)C1 ZINC000014994981 520527278 /nfs/dbraw/zinc/52/72/78/520527278.db2.gz VQTVCYDTYPYUAC-RUZDIDTESA-N 2 1 477.649 4.097 10 0 JIAEMP CCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2ccc3c(c2)C[N@H+](Cc2ccc4c(c2)CCO4)CCO3)C1 ZINC000014994981 520527289 /nfs/dbraw/zinc/52/72/89/520527289.db2.gz VQTVCYDTYPYUAC-RUZDIDTESA-N 2 1 477.649 4.097 10 0 JIAEMP CCOc1cc(C[NH2+]CCC[NH2+]CCO)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000013732887 555604858 /nfs/dbraw/zinc/60/48/58/555604858.db2.gz ZGKJAIIXWHKFFM-UHFFFAOYSA-N 2 1 471.823 4.142 10 0 JIAEMP Cc1ccc(C)c(C[NH+]2C[C@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)N2CCC[N@H+](C)CC2)c1 ZINC000012078814 562959137 /nfs/dbraw/zinc/95/91/37/562959137.db2.gz UCQBFTSFLVWTJM-RDGATRHJSA-N 2 1 477.678 4.079 10 0 JIAEMP Cc1ccc(C)c(C[N@H+]2C[C@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)N2CCC[NH+](C)CC2)c1 ZINC000012078814 562959138 /nfs/dbraw/zinc/95/91/38/562959138.db2.gz UCQBFTSFLVWTJM-RDGATRHJSA-N 2 1 477.678 4.079 10 0 JIAEMP Cc1ccc(C)c(C[N@@H+]2C[C@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)N2CCC[NH+](C)CC2)c1 ZINC000012078814 562959139 /nfs/dbraw/zinc/95/91/39/562959139.db2.gz UCQBFTSFLVWTJM-RDGATRHJSA-N 2 1 477.678 4.079 10 0 JIAEMP C[NH+]1CCCN(CCCCN2CCC[N@H+](C)[C@H](c3ccccc3)CC2=O)C(=O)C[C@H]1c1ccccc1 ZINC000004098787 560196167 /nfs/dbraw/zinc/19/61/67/560196167.db2.gz LNCIXDIFZNXBDP-NSOVKSMOSA-N 2 1 490.692 4.358 10 0 in-vitro JIAEMP COc1cc(OC)c(OC)cc1C[N@H+]1CCC[C@@H](c2ccnc(SCC[NH+]3CCCC3)n2)C1 ZINC000011965512 555871648 /nfs/dbraw/zinc/87/16/48/555871648.db2.gz VZYHRZLTRBBUIS-LJQANCHMSA-N 2 1 472.655 4.070 10 0 JIAEMP COc1cc(/C=C/C[N@H+]2CCC[C@@H](c3ccnc(SCC[NH+]4CCCC4)n3)C2)ccc1O ZINC000014972387 521940327 /nfs/dbraw/zinc/94/03/27/521940327.db2.gz KQMVEDRZWQSXFS-KOXUSJRISA-N 2 1 454.640 4.272 10 0 JIAEMP CCCN(CCC)C(=O)c1ccc2[nH+]c(Nc3cc(OC)c(OC)c(OC)c3)n(CCC[NH3+])c2c1 ZINC000028823359 563081644 /nfs/dbraw/zinc/08/16/44/563081644.db2.gz IQPAMJYLIOJYDH-UHFFFAOYSA-N 2 1 483.613 4.417 10 0 JIAEMP COc1cc2c(cc1N1CC[NH+](C)CC1)[nH+]cc(C(N)=O)c2Nc1ccc(Cl)c(Cl)c1 ZINC000040933422 563156843 /nfs/dbraw/zinc/15/68/43/563156843.db2.gz RHYLDPNFWOHTII-UHFFFAOYSA-N 2 1 460.365 4.145 10 0 JIAEMP CC[NH+]1CCN(C(=O)c2ccc(N3CCC([NH+]4CCC(OCc5ccccc5)CC4)CC3)cc2)CC1 ZINC000012242758 521669716 /nfs/dbraw/zinc/66/97/16/521669716.db2.gz PKDSUXJDLZHEBM-UHFFFAOYSA-N 2 1 490.692 4.114 10 0 JIAEMP COc1cc(C[NH2+]CCC[NH2+]CCO)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000013733257 555604865 /nfs/dbraw/zinc/60/48/65/555604865.db2.gz VEDHYDLWLWGYTG-UHFFFAOYSA-N 2 1 492.241 4.405 10 0 JIAEMP COc1cc(C[NH2+]CCC[NH2+]CCO)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000013732800 522448176 /nfs/dbraw/zinc/44/81/76/522448176.db2.gz ZAIJNDKNLJDUEE-UHFFFAOYSA-N 2 1 492.241 4.405 10 0 JIAEMP CCOc1cc(C[NH2+]CCC[NH2+]CCO)cc(Br)c1OCc1ccccc1Cl ZINC000013732896 555604786 /nfs/dbraw/zinc/60/47/86/555604786.db2.gz SFCMRBPRUYVDQS-UHFFFAOYSA-N 2 1 471.823 4.142 10 0 JIAEMP CSc1cccc(NC(=O)CC[C@H]2C[N@@H+](Cc3ccccc3)CC[C@H]2N2CC[NH+](C)CC2)c1 ZINC000020599564 555841263 /nfs/dbraw/zinc/84/12/63/555841263.db2.gz SPSWNHGMOQTMIX-JYFHCDHNSA-N 2 1 466.695 4.265 10 0 JIAEMP