smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(CNC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1)[NH+]1CCCCC1 ZINC000514292274 1059265195 /nfs/dbraw/zinc/26/51/95/1059265195.db2.gz JYBHBMFMQDCYNC-UHFFFAOYSA-N 1 0 535.711 3.367 20 5 KGBDRO CCN(CC)S(=O)(=O)c1ccc(N2CCC(C(=O)NC[C@H](c3cccs3)[NH+](C)C)CC2)c([N+](=O)[O-])c1 ZINC000514292696 1059156168 /nfs/dbraw/zinc/15/61/68/1059156168.db2.gz OTUPYQSMARGUOW-JOCHJYFZSA-N 1 0 537.708 3.322 20 5 KGBDRO CCN(CC)S(=O)(=O)c1ccc(N2CCC(C(=O)NC[C@@H](c3cccs3)[NH+](C)C)CC2)c([N+](=O)[O-])c1 ZINC000514292697 1059156219 /nfs/dbraw/zinc/15/62/19/1059156219.db2.gz OTUPYQSMARGUOW-QFIPXVFZSA-N 1 0 537.708 3.322 20 5 KGBDRO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2C)CC1 ZINC000514294297 1059182648 /nfs/dbraw/zinc/18/26/48/1059182648.db2.gz ZUCFQLSPPSSJQS-UHFFFAOYSA-N 1 0 515.636 3.003 20 5 KGBDRO Cc1c(NS(=O)(=O)c2ccc(NCC(C)(C)C[NH+](C)C)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000514295963 1059199792 /nfs/dbraw/zinc/19/97/92/1059199792.db2.gz HUUCJNRBYQVUPV-UHFFFAOYSA-N 1 0 516.624 3.193 20 5 KGBDRO CCN(CC)S(=O)(=O)c1ccc(N2CCC(C(=O)NC3CC(C)(C)[NH2+]C(C)(C)C3)CC2)c([N+](=O)[O-])c1 ZINC000514296299 1059216857 /nfs/dbraw/zinc/21/68/57/1059216857.db2.gz LGHAEBWOPFVWLD-UHFFFAOYSA-N 1 0 523.700 3.267 20 5 KGBDRO CCN(CC)S(=O)(=O)c1ccc(N2CCC(C(=O)NCC[NH+](C(C)C)C(C)C)CC2)c([N+](=O)[O-])c1 ZINC000514296362 1059217462 /nfs/dbraw/zinc/21/74/62/1059217462.db2.gz OTKVABGJDVUEIJ-UHFFFAOYSA-N 1 0 511.689 3.077 20 5 KGBDRO CC[NH+](CC)CCCNc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1[N+](=O)[O-] ZINC000514296691 1059212822 /nfs/dbraw/zinc/21/28/22/1059212822.db2.gz NNIMVEAIAYNJNT-UHFFFAOYSA-N 1 0 516.624 3.337 20 5 KGBDRO C[NH+](C)Cc1ccc(CNC(=O)C2CCN(c3ccc(S(=O)(=O)N4CCCCC4)cc3[N+](=O)[O-])CC2)cc1 ZINC000514299246 1059228648 /nfs/dbraw/zinc/22/86/48/1059228648.db2.gz DRABKYWAUFLMPP-UHFFFAOYSA-N 1 0 543.690 3.364 20 5 KGBDRO CC[NH+]1CCN(c2ccccc2NC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)CC1 ZINC000514300071 1059236626 /nfs/dbraw/zinc/23/66/26/1059236626.db2.gz RTUJNRPFJFINFM-UHFFFAOYSA-N 1 0 515.636 3.085 20 5 KGBDRO CCN(CC)S(=O)(=O)c1ccc(N2CCC(C(=O)N(CC[NH+](C)C)Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000514301399 1059284065 /nfs/dbraw/zinc/28/40/65/1059284065.db2.gz ZOTGIBHTRVXBKT-UHFFFAOYSA-N 1 0 545.706 3.432 20 5 KGBDRO CCc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)[NH+](C)C)cc1 ZINC000514377816 1059321337 /nfs/dbraw/zinc/32/13/37/1059321337.db2.gz KRVMTGBEKIJDDO-HSZRJFAPSA-N 1 0 502.637 3.285 20 5 KGBDRO CCc1ccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)[NH+](C)C)cc1 ZINC000514377817 1059321405 /nfs/dbraw/zinc/32/14/05/1059321405.db2.gz KRVMTGBEKIJDDO-QHCPKHFHSA-N 1 0 502.637 3.285 20 5 KGBDRO CCN(CC)S(=O)(=O)c1ccc(N2CCC(C(=O)NC[C@H](c3cccc(F)c3)[NH+](C)C)CC2)c([N+](=O)[O-])c1 ZINC000514377825 1059321453 /nfs/dbraw/zinc/32/14/53/1059321453.db2.gz KWPUKRCBIYGBDS-RUZDIDTESA-N 1 0 549.669 3.400 20 5 KGBDRO CCN(CC)S(=O)(=O)c1ccc(N2CCC(C(=O)NC[C@@H](c3cccc(F)c3)[NH+](C)C)CC2)c([N+](=O)[O-])c1 ZINC000514377826 1059321500 /nfs/dbraw/zinc/32/15/00/1059321500.db2.gz KWPUKRCBIYGBDS-VWLOTQADSA-N 1 0 549.669 3.400 20 5 KGBDRO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)CC1 ZINC000514381161 1059286601 /nfs/dbraw/zinc/28/66/01/1059286601.db2.gz ZUCHXNFXOMBROR-UHFFFAOYSA-N 1 0 500.621 3.085 20 5 KGBDRO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)CC1 ZINC000514381628 1059425060 /nfs/dbraw/zinc/42/50/60/1059425060.db2.gz LXYPQVGTSLRHKV-UHFFFAOYSA-N 1 0 559.670 3.225 20 5 KGBDRO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c1 ZINC000514382355 1059417434 /nfs/dbraw/zinc/41/74/34/1059417434.db2.gz KPMSBFJJSQOHOA-UHFFFAOYSA-N 1 0 519.624 3.028 20 5 KGBDRO Cc1c(NS(=O)(=O)c2ccc(NC3CC[NH+](C(C)C)CC3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000514382790 1059347692 /nfs/dbraw/zinc/34/76/92/1059347692.db2.gz VUOOSGKODHIDLD-UHFFFAOYSA-N 1 0 528.635 3.478 20 5 KGBDRO O=C(C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1)N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000514384180 1059350584 /nfs/dbraw/zinc/35/05/84/1059350584.db2.gz POFIYVCAJQVKQV-UHFFFAOYSA-N 1 0 607.733 3.330 20 5 KGBDRO C[C@H]1CCCC[N@@H+]1CCCNC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1 ZINC000514384865 1059357112 /nfs/dbraw/zinc/35/71/12/1059357112.db2.gz UZDIMOMREZEWSL-NRFANRHFSA-N 1 0 535.711 3.367 20 5 KGBDRO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1 ZINC000514384866 1059357024 /nfs/dbraw/zinc/35/70/24/1059357024.db2.gz UZDIMOMREZEWSL-OAQYLSRUSA-N 1 0 535.711 3.367 20 5 KGBDRO Cc1c(NS(=O)(=O)c2ccc(NCCC[NH+]3CCCCC3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000514385558 1059367449 /nfs/dbraw/zinc/36/74/49/1059367449.db2.gz MIUMLEFOIMHXHG-UHFFFAOYSA-N 1 0 528.635 3.481 20 5 KGBDRO Cc1ccc(NS(=O)(=O)c2ccc(NCC(=O)NC3CC[NH+](C(C)C)CC3)c([N+](=O)[O-])c2)c(C)c1 ZINC000514393338 1059479956 /nfs/dbraw/zinc/47/99/56/1059479956.db2.gz XGHUCQXFFBBJTC-UHFFFAOYSA-N 1 0 503.625 3.413 20 5 KGBDRO Cc1ccc(NS(=O)(=O)c2ccc(NCC(=O)NC3CC[NH+](C4CC4)CC3)c([N+](=O)[O-])c2)c(C)c1 ZINC000514394369 1059494264 /nfs/dbraw/zinc/49/42/64/1059494264.db2.gz VGLWGYFFZIGUPU-UHFFFAOYSA-N 1 0 501.609 3.167 20 5 KGBDRO COc1ccc(NC(=O)CC[NH+]2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)c([N+](=O)[O-])c1 ZINC000514394377 1059494175 /nfs/dbraw/zinc/49/41/75/1059494175.db2.gz LPZGXNPFKKACKY-UHFFFAOYSA-N 1 0 526.619 3.339 20 5 KGBDRO CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1 ZINC000514405242 1059516050 /nfs/dbraw/zinc/51/60/50/1059516050.db2.gz SWIWILFOLBGCCI-UHFFFAOYSA-N 1 0 539.054 3.438 20 5 KGBDRO COc1cc2c(cc1O)[C@@H]1Cc3cc(OC(COC(C)=O)COC(C)=O)c(OC)cc3C[N@+]1(C)CC2 ZINC001231121325 1060032747 /nfs/dbraw/zinc/03/27/47/1060032747.db2.gz BLXKOKINNDXLGT-FIPFOOKPSA-O 1 0 500.568 3.083 20 5 KGBDRO COc1cc2c(cc1O)[C@@H]1Cc3cc(OC(COC(C)=O)COC(C)=O)c(OC)cc3C[N@@+]1(C)CC2 ZINC001231121367 1060032678 /nfs/dbraw/zinc/03/26/78/1060032678.db2.gz BLXKOKINNDXLGT-NEKDWFFYSA-O 1 0 500.568 3.083 20 5 KGBDRO COC(=O)CC(CC(=O)OC)Oc1cc2c(cc1OC)C[N@+]1(C)CCc3cc(OC)c(O)cc3[C@@H]1C2 ZINC001231126024 1060032595 /nfs/dbraw/zinc/03/25/95/1060032595.db2.gz XJDPDLUPIKVRIF-KMRXNPHXSA-O 1 0 500.568 3.083 20 5 KGBDRO COC(=O)CC(CC(=O)OC)Oc1cc2c(cc1OC)C[N@@+]1(C)CCc3cc(OC)c(O)cc3[C@@H]1C2 ZINC001231126027 1060032704 /nfs/dbraw/zinc/03/27/04/1060032704.db2.gz XJDPDLUPIKVRIF-RBTNQOKQSA-O 1 0 500.568 3.083 20 5 KGBDRO COc1cc2c(cc1O)[C@@H]1Cc3cc(OC[C@@H](COC(C)=O)OC(C)=O)c(OC)cc3C[N@+]1(C)CC2 ZINC001231127711 1060032658 /nfs/dbraw/zinc/03/26/58/1060032658.db2.gz LYZNAGGOGBLDGR-CNISOWAESA-O 1 0 500.568 3.083 20 5 KGBDRO COc1cc2c(cc1O)[C@@H]1Cc3cc(OC[C@H](COC(C)=O)OC(C)=O)c(OC)cc3C[N@@+]1(C)CC2 ZINC001231127712 1060032565 /nfs/dbraw/zinc/03/25/65/1060032565.db2.gz LYZNAGGOGBLDGR-QSJFZTKYSA-O 1 0 500.568 3.083 20 5 KGBDRO COc1cc2c(cc1O)[C@@H]1Cc3cc(OC[C@H](COC(C)=O)OC(C)=O)c(OC)cc3C[N@+]1(C)CC2 ZINC001231127715 1060032726 /nfs/dbraw/zinc/03/27/26/1060032726.db2.gz LYZNAGGOGBLDGR-ZKOMGTKCSA-O 1 0 500.568 3.083 20 5 KGBDRO COc1cc2c(cc1O)[C@@H]1Cc3cc(OC[C@@H](COC(C)=O)OC(C)=O)c(OC)cc3C[N@@+]1(C)CC2 ZINC001231127718 1060032634 /nfs/dbraw/zinc/03/26/34/1060032634.db2.gz LYZNAGGOGBLDGR-ZLIGTFTASA-O 1 0 500.568 3.083 20 5 KGBDRO