smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccc(-c2cn3c4ccccc4n(Cc4ccccc4)c3[nH+]2)cc1 ZINC000000847450 203957165 /nfs/dbraw/zinc/95/71/65/203957165.db2.gz GIUDGABZICYTOC-UHFFFAOYSA-N 1 2 368.396 4.913 50 5 FJBALO COc1ccccc1Cn1c(C)c(C)c2c1ncn1c3ccccc3[nH+]c21 ZINC000009059917 571094295 /nfs/dbraw/zinc/09/42/95/571094295.db2.gz HSVHJOIVMHJKAN-UHFFFAOYSA-N 1 2 356.429 4.511 50 5 FJBALO Cc1noc([C@H](C)Sc2nc3ccccc3c3[nH+]c4ccccc4n32)n1 ZINC000012535702 571175778 /nfs/dbraw/zinc/17/57/78/571175778.db2.gz CNPJCVQLWWEWHN-NSHDSACASA-N 1 2 361.430 4.580 50 5 FJBALO COc1ccc(Cn2c(C)c(C)c3c2ncn2c4ccccc4[nH+]c32)cc1 ZINC000009059781 571094324 /nfs/dbraw/zinc/09/43/24/571094324.db2.gz FOOINIMYBOWHLX-UHFFFAOYSA-N 1 2 356.429 4.511 50 5 FJBALO Cn1c(-c2cccc(Cl)c2)cn2cc(-c3cccc([N+](=O)[O-])c3)[nH+]c12 ZINC000004678331 571158543 /nfs/dbraw/zinc/15/85/43/571158543.db2.gz ILXQIIUCIMPKIZ-UHFFFAOYSA-N 1 2 352.781 4.568 50 5 FJBALO C[C@@H](c1cccc([N+](=O)[O-])c1)[N@H+](C)Cc1cc2ccccc2nc1Cl ZINC000015549468 211131641 /nfs/dbraw/zinc/13/16/41/211131641.db2.gz IJJZDBQWRIXVTR-ZDUSSCGKSA-N 1 2 355.825 4.989 50 5 FJBALO C[C@@H](c1cccc([N+](=O)[O-])c1)[N@@H+](C)Cc1cc2ccccc2nc1Cl ZINC000015549468 211131642 /nfs/dbraw/zinc/13/16/42/211131642.db2.gz IJJZDBQWRIXVTR-ZDUSSCGKSA-N 1 2 355.825 4.989 50 5 FJBALO Cc1cc2[nH+]cn(CCCCOc3ccc([N+](=O)[O-])c(C)c3)c2cc1C ZINC000004759298 571231246 /nfs/dbraw/zinc/23/12/46/571231246.db2.gz MQYNDVAEVSOHQB-UHFFFAOYSA-N 1 2 353.422 4.729 50 5 FJBALO O=[N+]([O-])c1ccc(N2CCC(c3[nH]c4ccccc4[nH+]3)CC2)c(Cl)c1 ZINC000014307342 570524119 /nfs/dbraw/zinc/52/41/19/570524119.db2.gz JLSFYYRCNQRDJJ-UHFFFAOYSA-N 1 2 356.813 4.509 50 5 FJBALO Cc1[nH]c2ccccc2c1[C@@H](Nc1cccc[nH+]1)c1cccc([N+](=O)[O-])c1 ZINC000019901701 571327797 /nfs/dbraw/zinc/32/77/97/571327797.db2.gz JYBSPTOJWABJNP-NRFANRHFSA-N 1 2 358.401 4.981 50 5 FJBALO Cn1c(-c2cccc([N+](=O)[O-])c2)cn2cc(-c3cccc(Cl)c3)[nH+]c12 ZINC000004678264 204154130 /nfs/dbraw/zinc/15/41/30/204154130.db2.gz SNJQVPSGKYJGMW-UHFFFAOYSA-N 1 2 352.781 4.568 50 5 FJBALO O=C(Nc1ccc2[nH]c(C3CCCCC3)[nH+]c2c1)c1ccc([N+](=O)[O-])cc1 ZINC000005635191 570682929 /nfs/dbraw/zinc/68/29/29/570682929.db2.gz GVNOBCOZASYSIA-UHFFFAOYSA-N 1 2 364.405 4.771 50 5 FJBALO Cc1noc(C)c1CSc1nc2ccccc2c2[nH+]c3ccccc3n21 ZINC000013137585 220060303 /nfs/dbraw/zinc/06/03/03/220060303.db2.gz KDTMHJKOQHLMSK-UHFFFAOYSA-N 1 2 360.442 4.933 50 5 FJBALO CCOC(=O)c1c[nH+]c2c(C)cc(C)cc2c1Nc1cccc([N+](=O)[O-])c1 ZINC000000949070 571134978 /nfs/dbraw/zinc/13/49/78/571134978.db2.gz NKSZPPSPIPSTTQ-UHFFFAOYSA-N 1 2 365.389 4.680 50 5 FJBALO Cc1[nH]c2ccccc2c1[C@H](Nc1cccc[nH+]1)c1ccc([N+](=O)[O-])cc1 ZINC000021540008 220359301 /nfs/dbraw/zinc/35/93/01/220359301.db2.gz UMMFKURKNUGTQO-OAQYLSRUSA-N 1 2 358.401 4.981 50 5 FJBALO Cn1c(-c2ccc(Cl)cc2)cn2cc(-c3cccc([N+](=O)[O-])c3)[nH+]c12 ZINC000004678557 207036723 /nfs/dbraw/zinc/03/67/23/207036723.db2.gz QZVDJCBULCTEIW-UHFFFAOYSA-N 1 2 352.781 4.568 50 5 FJBALO Cc1cccc(-c2c[nH]c([C@H]3CCC[N@@H+]3Cc3ccccc3[N+](=O)[O-])n2)c1 ZINC000072308654 571065429 /nfs/dbraw/zinc/06/54/29/571065429.db2.gz QMMZVBCMIKXVCT-HXUWFJFHSA-N 1 2 362.433 4.630 50 5 FJBALO Cc1cccc(-c2c[nH]c([C@H]3CCC[N@H+]3Cc3ccccc3[N+](=O)[O-])n2)c1 ZINC000072308654 571065430 /nfs/dbraw/zinc/06/54/30/571065430.db2.gz QMMZVBCMIKXVCT-HXUWFJFHSA-N 1 2 362.433 4.630 50 5 FJBALO Cc1[nH]c2ccccc2c1[C@@H](Nc1cccc[nH+]1)c1ccc([N+](=O)[O-])cc1 ZINC000021540005 220359788 /nfs/dbraw/zinc/35/97/88/220359788.db2.gz UMMFKURKNUGTQO-NRFANRHFSA-N 1 2 358.401 4.981 50 5 FJBALO O=[N+]([O-])c1cccc([C@H]2c3cccn3CCC[N@H+]2Cc2ccccc2F)c1 ZINC000036347296 571248902 /nfs/dbraw/zinc/24/89/02/571248902.db2.gz WYAPPCXVEFQWNP-NRFANRHFSA-N 1 2 365.408 4.531 50 5 FJBALO O=[N+]([O-])c1cccc([C@H]2c3cccn3CCC[N@@H+]2Cc2ccccc2F)c1 ZINC000036347296 571248904 /nfs/dbraw/zinc/24/89/04/571248904.db2.gz WYAPPCXVEFQWNP-NRFANRHFSA-N 1 2 365.408 4.531 50 5 FJBALO O=C(Nc1nc2ccccc2c2[nH+]c3ccccc3n21)c1ccc(Cl)cc1 ZINC000006309717 207135761 /nfs/dbraw/zinc/13/57/61/207135761.db2.gz YSKAQXBEOWIGFK-UHFFFAOYSA-N 1 2 372.815 4.941 50 5 FJBALO Cc1[nH]c2ccccc2c1[C@H](Nc1cccc[nH+]1)c1cccc([N+](=O)[O-])c1 ZINC000019901703 220304031 /nfs/dbraw/zinc/30/40/31/220304031.db2.gz JYBSPTOJWABJNP-OAQYLSRUSA-N 1 2 358.401 4.981 50 5 FJBALO Cc1noc([C@@H](C)Sc2nc3ccccc3c3[nH+]c4ccccc4n32)n1 ZINC000012535701 207387026 /nfs/dbraw/zinc/38/70/26/207387026.db2.gz CNPJCVQLWWEWHN-LLVKDONJSA-N 1 2 361.430 4.580 50 5 FJBALO CC(C)(C)c1[nH]c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2[nH+]1 ZINC000024758019 568079196 /nfs/dbraw/zinc/07/91/96/568079196.db2.gz DNPSPDMFKJHKFF-UHFFFAOYSA-N 1 2 372.812 4.674 50 5 FJBALO Cc1cccc(-c2c[nH]c([C@@H]3CCC[N@@H+]3Cc3ccccc3[N+](=O)[O-])n2)c1 ZINC000072308653 571065486 /nfs/dbraw/zinc/06/54/86/571065486.db2.gz QMMZVBCMIKXVCT-FQEVSTJZSA-N 1 2 362.433 4.630 50 5 FJBALO Cc1cccc(-c2c[nH]c([C@@H]3CCC[N@H+]3Cc3ccccc3[N+](=O)[O-])n2)c1 ZINC000072308653 571065487 /nfs/dbraw/zinc/06/54/87/571065487.db2.gz QMMZVBCMIKXVCT-FQEVSTJZSA-N 1 2 362.433 4.630 50 5 FJBALO O=[N+]([O-])c1cc(-c2csc(Cc3cn4ccccc4[nH+]3)n2)ccc1Cl ZINC000012544728 220005820 /nfs/dbraw/zinc/00/58/20/220005820.db2.gz LJRUJGJSSABMME-UHFFFAOYSA-N 1 2 370.821 4.610 50 5 FJBALO C[C@H](c1cccc([N+](=O)[O-])c1)[N@H+](C)Cc1cc2ccccc2nc1Cl ZINC000015549467 220155455 /nfs/dbraw/zinc/15/54/55/220155455.db2.gz IJJZDBQWRIXVTR-CYBMUJFWSA-N 1 2 355.825 4.989 50 5 FJBALO C[C@H](c1cccc([N+](=O)[O-])c1)[N@@H+](C)Cc1cc2ccccc2nc1Cl ZINC000015549467 220155457 /nfs/dbraw/zinc/15/54/57/220155457.db2.gz IJJZDBQWRIXVTR-CYBMUJFWSA-N 1 2 355.825 4.989 50 5 FJBALO O=[N+]([O-])c1cccc([C@@H]2c3cccn3CCC[N@H+]2Cc2ccccc2F)c1 ZINC000036347297 571248696 /nfs/dbraw/zinc/24/86/96/571248696.db2.gz WYAPPCXVEFQWNP-OAQYLSRUSA-N 1 2 365.408 4.531 50 5 FJBALO O=[N+]([O-])c1cccc([C@@H]2c3cccn3CCC[N@@H+]2Cc2ccccc2F)c1 ZINC000036347297 571248697 /nfs/dbraw/zinc/24/86/97/571248697.db2.gz WYAPPCXVEFQWNP-OAQYLSRUSA-N 1 2 365.408 4.531 50 5 FJBALO