smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1c2cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)cc([N+](=O)[O-])c2-c2c1cc(S(=O)(=O)N1CCN(c3cccc[nH+]3)CC1)cc2[N+](=O)[O-] ZINC000008434811 553029076 /nfs/dbraw/zinc/02/90/76/553029076.db2.gz OSTLRRHBGXOVHH-UHFFFAOYSA-N 1 2 720.746 2.526 50 5 KFBALO O=C([C@H](Cc1ccc(O)c([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000009479709 553272649 /nfs/dbraw/zinc/27/26/49/553272649.db2.gz UQYNXLVHDUJOED-QHCPKHFHSA-N 1 2 506.559 2.985 50 5 KFBALO CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCC[NH+]3CCOCC3)cnn2-c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020576033 553675789 /nfs/dbraw/zinc/67/57/89/553675789.db2.gz QZLIWEYCEXJQQZ-UHFFFAOYSA-N 1 2 528.610 2.957 50 5 KFBALO O=C(C1CCN(S(=O)(=O)c2ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c2)CC1)N1CCc2sccc2C1 ZINC000024970689 553792844 /nfs/dbraw/zinc/79/28/44/553792844.db2.gz QEBAZUAPTBPOIY-UHFFFAOYSA-N 1 2 501.590 2.828 50 5 KFBALO Cc1ccc(C[NH+]2CCN(C(=O)c3n[nH]c4c3CN(C(=O)Cc3ccccc3[N+](=O)[O-])CC4)CC2)cc1 ZINC000034809655 554009362 /nfs/dbraw/zinc/00/93/62/554009362.db2.gz RLSRJERSWGOKJR-UHFFFAOYSA-N 1 2 502.575 2.712 50 5 KFBALO Cc1ccc(C[NH+]2CCN(C(=O)c3n[nH]c4c3CN(C(=O)Cc3ccc([N+](=O)[O-])cc3)CC4)CC2)cc1 ZINC000034809656 554009510 /nfs/dbraw/zinc/00/95/10/554009510.db2.gz BADJJWSPROFTTD-UHFFFAOYSA-N 1 2 502.575 2.712 50 5 KFBALO COc1ccc(Cl)cc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCC[NH+]3CCOCC3)[C@@H]2C1 ZINC000035894768 554091763 /nfs/dbraw/zinc/09/17/63/554091763.db2.gz XRDSTSPFVCLJBR-URXFXBBRSA-N 1 2 530.025 2.573 50 5 KFBALO O=[N+]([O-])c1ccc(CN2CCOCCOCC[NH+](Cc3ccc([N+](=O)[O-])cc3)CCOCCOCC2)cc1 ZINC000055124443 554350386 /nfs/dbraw/zinc/35/03/86/554350386.db2.gz OZUVFJQSSKWTQU-UHFFFAOYSA-N 1 2 532.594 2.887 50 5 KFBALO O=C(c1cc2cc([N+](=O)[O-])ccc2oc1=O)N1CC[NH+](CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000059608499 554411320 /nfs/dbraw/zinc/41/13/20/554411320.db2.gz VLHXDHQIQCRNAL-UHFFFAOYSA-N 1 2 526.505 2.908 50 5 KFBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@@]21C(=O)Nc2ccc(Br)cc21 ZINC000101165413 554661020 /nfs/dbraw/zinc/66/10/20/554661020.db2.gz UACZHXRJBAQXAZ-NSNOHRKYSA-N 1 2 527.331 2.797 50 5 KFBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2ccc(Br)cc21 ZINC000101165413 554661019 /nfs/dbraw/zinc/66/10/19/554661019.db2.gz UACZHXRJBAQXAZ-NSNOHRKYSA-N 1 2 527.331 2.797 50 5 KFBALO CC1=C(C(=O)OC(C)C)[C@H](c2ccc([N+](=O)[O-])cc2)N2C(CC(=O)NCC[NH+]3CCOCC3)=CSC2=N1 ZINC000102746936 555040121 /nfs/dbraw/zinc/04/01/21/555040121.db2.gz RPXBOFJZYSEFNE-QHCPKHFHSA-N 1 2 529.619 2.960 50 5 KFBALO CC1=C(C(=O)OC(C)C)[C@@H](c2ccc([N+](=O)[O-])cc2)N2C(CC(=O)NCC[NH+]3CCOCC3)=CSC2=N1 ZINC000102746940 555040142 /nfs/dbraw/zinc/04/01/42/555040142.db2.gz RPXBOFJZYSEFNE-HSZRJFAPSA-N 1 2 529.619 2.960 50 5 KFBALO CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[NH+]3CCOCC3)N2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102747008 555040134 /nfs/dbraw/zinc/04/01/34/555040134.db2.gz USSNQFUHFYJYLO-JOCHJYFZSA-N 1 2 515.592 2.571 50 5 KFBALO CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[NH+]3CCOCC3)N2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102747011 555040108 /nfs/dbraw/zinc/04/01/08/555040108.db2.gz USSNQFUHFYJYLO-QFIPXVFZSA-N 1 2 515.592 2.571 50 5 KFBALO COc1ccc(Cl)cc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCC[NH+]3CCOCC3)[C@@H]2C1 ZINC000104920258 571387727 /nfs/dbraw/zinc/38/77/27/571387727.db2.gz XRDSTSPFVCLJBR-QPPBQGQZSA-N 1 2 530.025 2.573 50 5 KFBALO O=[N+]([O-])c1ccc(CN2CCOCCOCCOCC[N@@H+](Cc3ccc([N+](=O)[O-])cc3)CCOCC2)cc1 ZINC000199208745 571569067 /nfs/dbraw/zinc/56/90/67/571569067.db2.gz GVDHAAFFINSLFH-UHFFFAOYSA-N 1 2 532.594 2.887 50 5 KFBALO O=[N+]([O-])c1ccc(CN2CCOCCOCCOCC[N@H+](Cc3ccc([N+](=O)[O-])cc3)CCOCC2)cc1 ZINC000199208745 571569065 /nfs/dbraw/zinc/56/90/65/571569065.db2.gz GVDHAAFFINSLFH-UHFFFAOYSA-N 1 2 532.594 2.887 50 5 KFBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@]21C(=O)Nc2ccc(Br)cc21 ZINC000229922556 572170482 /nfs/dbraw/zinc/17/04/82/572170482.db2.gz UACZHXRJBAQXAZ-HZNUMKHLSA-N 1 2 527.331 2.797 50 5 KFBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@]21C(=O)Nc2ccc(Br)cc21 ZINC000229922556 572170478 /nfs/dbraw/zinc/17/04/78/572170478.db2.gz UACZHXRJBAQXAZ-HZNUMKHLSA-N 1 2 527.331 2.797 50 5 KFBALO COc1ccc(Cl)cc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCC[NH+]3CCOCC3)[C@H]2C1 ZINC000245343717 572239739 /nfs/dbraw/zinc/23/97/39/572239739.db2.gz XRDSTSPFVCLJBR-XUZZJYLKSA-N 1 2 530.025 2.573 50 5 KFBALO COc1ccc(Cl)cc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCC[NH+]3CCOCC3)[C@H]2C1 ZINC000245343718 572239902 /nfs/dbraw/zinc/23/99/02/572239902.db2.gz XRDSTSPFVCLJBR-ZJSXRUAMSA-N 1 2 530.025 2.573 50 5 KFBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C1=O ZINC000248147242 572255374 /nfs/dbraw/zinc/25/53/74/572255374.db2.gz UACZHXRJBAQXAZ-LEWJJULVSA-N 1 2 527.331 2.797 50 5 KFBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C1=O ZINC000248147242 572255373 /nfs/dbraw/zinc/25/53/73/572255373.db2.gz UACZHXRJBAQXAZ-LEWJJULVSA-N 1 2 527.331 2.797 50 5 KFBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C1=O ZINC000248147245 572255691 /nfs/dbraw/zinc/25/56/91/572255691.db2.gz UACZHXRJBAQXAZ-LONFEIEESA-N 1 2 527.331 2.797 50 5 KFBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C1=O ZINC000248147245 572255690 /nfs/dbraw/zinc/25/56/90/572255690.db2.gz UACZHXRJBAQXAZ-LONFEIEESA-N 1 2 527.331 2.797 50 5 KFBALO