smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccnn3C)c(=O)n2C2CC[NH+](C)CC2)CC1 ZINC000516832197 1067851318 /nfs/dbraw/zinc/85/13/18/1067851318.db2.gz KZDCMSMRAWJOQC-UHFFFAOYSA-N 2 1 469.615 -0.423 20 30 JBEDMP CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccnn3C)c(=O)n2CC(C)(C)C[NH+](C)C)CC1 ZINC000608912022 1068069954 /nfs/dbraw/zinc/06/99/54/1068069954.db2.gz KQSVCXQJDVOBGX-UHFFFAOYSA-N 2 1 485.658 -0.102 20 30 JBEDMP CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3cnn(C)c3)c(=O)n2CC(C)(C)C[NH+](C)C)CC1 ZINC000727162791 1068440408 /nfs/dbraw/zinc/44/04/08/1068440408.db2.gz WRQZTEINXNAOTD-UHFFFAOYSA-N 2 1 485.658 -0.102 20 30 JBEDMP CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3cnn(C)c3)c(=O)n2C2CC[NH+](C)CC2)CC1 ZINC000920398336 1068289058 /nfs/dbraw/zinc/28/90/58/1068289058.db2.gz DZMSCBMNQSWRMV-UHFFFAOYSA-N 2 1 469.615 -0.423 20 30 JBEDMP C[N@H+]1C[C@H](C(=O)N2CCOC[C@@]3(CN(c4ccc(C#N)cc4)C(=O)CO3)C2)OC2(CC[NH2+]CC2)C1 ZINC001158944084 1069321923 /nfs/dbraw/zinc/32/19/23/1069321923.db2.gz ZOJDRYVRHIKKAJ-BWKNWUBXSA-N 2 1 483.569 -0.028 20 30 JBEDMP C[N@H+]1C[C@@H](C(=O)N2CCOC[C@@]3(CN(c4ccc(C#N)cc4)C(=O)CO3)C2)OC2(CC[NH2+]CC2)C1 ZINC001158944085 1069322195 /nfs/dbraw/zinc/32/21/95/1069322195.db2.gz ZOJDRYVRHIKKAJ-OFVILXPXSA-N 2 1 483.569 -0.028 20 30 JBEDMP C[N@H+]1C[C@H](C(=O)N2CCOC[C@]3(CN(c4ccc(C#N)cc4)C(=O)CO3)C2)OC2(CC[NH2+]CC2)C1 ZINC001158944086 1069322329 /nfs/dbraw/zinc/32/23/29/1069322329.db2.gz ZOJDRYVRHIKKAJ-PXDATVDWSA-N 2 1 483.569 -0.028 20 30 JBEDMP C[N@H+]1C[C@@H](C(=O)N2CCOC[C@]3(CN(c4ccc(C#N)cc4)C(=O)CO3)C2)OC2(CC[NH2+]CC2)C1 ZINC001158944087 1069321987 /nfs/dbraw/zinc/32/19/87/1069321987.db2.gz ZOJDRYVRHIKKAJ-SQJMNOBHSA-N 2 1 483.569 -0.028 20 30 JBEDMP CS(=O)(=O)O[C@H]1C[NH2+][C@H](C(=O)N2CC[C@H]3[C@H](C[C@@H](Cn4cncn4)[N@H+]3CC3CC3)C2)C1 ZINC001159157062 1069332158 /nfs/dbraw/zinc/33/21/58/1069332158.db2.gz BDPBRIOCRBMVFB-LFDJNIOPSA-N 2 1 452.581 -0.314 20 30 JBEDMP Cc1cc2ncc(C(=O)NCC(C)(C)N(CC(=O)N3CCC[C@H]3C#N)C(=O)C[NH2+]CCC[NH3+])cn2n1 ZINC001160909300 1069407061 /nfs/dbraw/zinc/40/70/61/1069407061.db2.gz RKSFFDPJLYXMLH-IBGZPJMESA-N 2 1 497.604 -0.172 20 30 JBEDMP CC(C)(CC(=O)N1CCCC1)N(CC(=O)N1C[C@@H](F)C[C@H]1C#N)C(=O)[C@@H]([NH3+])CN1CCC([NH3+])CC1 ZINC001160985103 1069410101 /nfs/dbraw/zinc/41/01/01/1069410101.db2.gz VUXFNLDEJCLGSB-IHPCNDPISA-N 2 1 493.628 -0.181 20 30 JBEDMP CC(C)(CC(=O)N1CCCC1)N(CC(=O)N1C[C@@H](F)C[C@H]1C#N)C(=O)[C@H]([NH3+])CN1CCC([NH3+])CC1 ZINC001160985104 1069410090 /nfs/dbraw/zinc/41/00/90/1069410090.db2.gz VUXFNLDEJCLGSB-YSIASYRMSA-N 2 1 493.628 -0.181 20 30 JBEDMP CN(C(=O)CN1CC[NH+](C)CC1)c1ccc(NC(=O)[C@@H]2C[C@@H](OS(C)(=O)=O)C[NH2+]2)cc1 ZINC001218989767 1069531879 /nfs/dbraw/zinc/53/18/79/1069531879.db2.gz YGAOKWHTFHRHAD-MSOLQXFVSA-N 2 1 453.565 -0.458 20 30 JBEDMP Cn1c(=O)cc(N2CCC[C@@H](NC(=O)[C@@H]([NH3+])CC[NH3+])C2)n(Cc2cc(F)ccc2C#N)c1=O ZINC001220540610 1069563846 /nfs/dbraw/zinc/56/38/46/1069563846.db2.gz XFWZNIICHSIBHJ-MSOLQXFVSA-N 2 1 457.510 -0.633 20 30 JBEDMP Cn1c(=O)cc(N2CCC[C@@H]([NH2+]C[C@@]3(O)CC[NH2+]C3)C2)n(Cc2cc(F)ccc2C#N)c1=O ZINC001245993943 1069636776 /nfs/dbraw/zinc/63/67/76/1069636776.db2.gz JMHYJRQYLNZWGP-AUSIDOKSSA-N 2 1 456.522 -0.111 20 30 JBEDMP Cn1c(=O)cc(N2CCC[C@@H]([NH2+]C[C@]3(O)CC[NH2+]C3)C2)n(Cc2cc(F)ccc2C#N)c1=O ZINC001245994042 1069636992 /nfs/dbraw/zinc/63/69/92/1069636992.db2.gz JMHYJRQYLNZWGP-XXBNENTESA-N 2 1 456.522 -0.111 20 30 JBEDMP CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH2+]C1CCC2(C[NH2+]C2)CC1)C(=O)OCC ZINC001246446240 1069649281 /nfs/dbraw/zinc/64/92/81/1069649281.db2.gz BKJKBSIWPJEQRL-IRXDYDNUSA-N 2 1 486.635 -0.086 20 30 JBEDMP CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH2+][C@H]1CCC2(C[NH2+]C2)C1)C(=O)OCC ZINC001246448946 1069650454 /nfs/dbraw/zinc/65/04/54/1069650454.db2.gz MMIWYBNZLQQIML-JYJNAYRXSA-N 2 1 472.608 -0.476 20 30 JBEDMP CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH2+][C@@H]1CCC2(C[NH2+]C2)C1)C(=O)OCC ZINC001246448947 1069650605 /nfs/dbraw/zinc/65/06/05/1069650605.db2.gz MMIWYBNZLQQIML-PMPSAXMXSA-N 2 1 472.608 -0.476 20 30 JBEDMP CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH2+]C1CCC([NH2+]C)CC1)C(=O)OCC ZINC001246450449 1069650522 /nfs/dbraw/zinc/65/05/22/1069650522.db2.gz RENLBVLZKFZROW-GQGLESIBSA-N 2 1 474.624 -0.088 20 30 JBEDMP CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH2+][C@@H]1C[C@H]2C[NH2+]C[C@H]2C1)C(=O)OCC ZINC001246450528 1069650495 /nfs/dbraw/zinc/65/04/95/1069650495.db2.gz RYZPGAMEGRKMSR-BIVLZKPYSA-N 2 1 472.608 -0.620 20 30 JBEDMP CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH2+][C@H]1C[C@H]2C[NH2+]C[C@H]2C1)C(=O)OCC ZINC001246450529 1069650562 /nfs/dbraw/zinc/65/05/62/1069650562.db2.gz RYZPGAMEGRKMSR-QEOTZNIISA-N 2 1 472.608 -0.620 20 30 JBEDMP O=S1(=O)CCCN1[C@H]1CCCN(C(NCCn2cncn2)=[NH+]CCC[NH+]2CCOCC2)C1 ZINC001335859523 1070626143 /nfs/dbraw/zinc/62/61/43/1070626143.db2.gz BMLCZVCNELHKJX-IBGZPJMESA-N 2 1 468.628 -0.554 20 30 JBEDMP O=S1(=O)CCCN1[C@@H]1CCCN(C(NCCn2cncn2)=[NH+]CCC[NH+]2CCOCC2)C1 ZINC001335859549 1070625882 /nfs/dbraw/zinc/62/58/82/1070625882.db2.gz BMLCZVCNELHKJX-LJQANCHMSA-N 2 1 468.628 -0.554 20 30 JBEDMP