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-])c1c(Nc2cccnc2Cl)ncnc1-n1cnc2ccccc21 ZINC000040661598 205076410 /nfs/dbraw/zinc/07/64/10/205076410.db2.gz WFLWQNHQQRMOBU-UHFFFAOYSA-N 0 1 367.756 3.516 10 5 FHBEMN COc1ccc(Nc2ncnc(Nc3ncccc3C)c2[N+](=O)[O-])cc1 ZINC000040625811 205074342 /nfs/dbraw/zinc/07/43/42/205074342.db2.gz JVDAAICXEAIDFM-UHFFFAOYSA-N 0 1 352.354 3.584 10 5 FHBEMN O=[N+]([O-])c1c(Nc2ccc(Cl)cn2)[nH]cnc1=NNc1ccccc1 ZINC000040624438 205075099 /nfs/dbraw/zinc/07/50/99/205075099.db2.gz WWCVUVSRPVAXLS-UHFFFAOYSA-N 0 1 357.761 3.616 10 5 FHBEMN COc1cccc(Nc2ncnc(Nc3cc(C)ccn3)c2[N+](=O)[O-])c1 ZINC000040586744 205072500 /nfs/dbraw/zinc/07/25/00/205072500.db2.gz ULXIAGIMRPLGRK-UHFFFAOYSA-N 0 1 352.354 3.584 10 5 FHBEMN COc1cccc(Nc2ncnc(Nc3cccc(C)n3)c2[N+](=O)[O-])c1 ZINC000040584492 205072489 /nfs/dbraw/zinc/07/24/89/205072489.db2.gz QFZCVGQWHDDNDU-UHFFFAOYSA-N 0 1 352.354 3.584 10 5 FHBEMN O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2cccc3ccccc32)c2nonc21 ZINC000005338645 204203676 /nfs/dbraw/zinc/20/36/76/204203676.db2.gz WXCGNMQOQRLXFA-UHFFFAOYSA-N 0 1 351.278 3.936 10 5 FHBEMN COc1ccc(Cl)cc1Nc1ncnc(Nc2ccccn2)c1[N+](=O)[O-] ZINC000040589626 205072452 /nfs/dbraw/zinc/07/24/52/205072452.db2.gz GTGRDQDWLPEYOF-UHFFFAOYSA-N 0 1 372.772 3.929 10 5 FHBEMN Cc1cccnc1Nc1ncnc(Nc2ccc(F)c(F)c2)c1[N+](=O)[O-] ZINC000040626038 205075038 /nfs/dbraw/zinc/07/50/38/205075038.db2.gz YEEYGOPZNWBSKV-UHFFFAOYSA-N 0 1 358.308 3.854 10 5 FHBEMN COc1ccc(NC(=O)CN[C@@H](C)c2cccc(Cl)c2)c([N+](=O)[O-])c1 ZINC000008196702 568275070 /nfs/dbraw/zinc/27/50/70/568275070.db2.gz SLMMGPDPWZRVGE-NSHDSACASA-N 0 1 363.801 3.546 10 5 FHBEMN CC(=O)c1ccc2cc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)ccc2c1 ZINC000498051055 571354100 /nfs/dbraw/zinc/35/41/00/571354100.db2.gz FCHBXXRVQQKFDR-UHFFFAOYSA-N 0 1 370.386 3.751 10 5 FHBEMN COc1ccc(Nc2ncnc(Nc3cc(C)ccn3)c2[N+](=O)[O-])cc1 ZINC000040588263 205072842 /nfs/dbraw/zinc/07/28/42/205072842.db2.gz DRVVEYPPRCOVCO-UHFFFAOYSA-N 0 1 352.354 3.584 10 5 FHBEMN O=[N+]([O-])c1c(Nc2ccncc2)ncnc1Oc1cccc2cccnc21 ZINC000040586337 205072897 /nfs/dbraw/zinc/07/28/97/205072897.db2.gz VHIUWDYXRLERPV-UHFFFAOYSA-N 0 1 360.333 3.864 10 5 FHBEMN Cc1cccc(Nc2ncnc(Nc3ccc(F)cc3F)c2[N+](=O)[O-])n1 ZINC000040584853 205073672 /nfs/dbraw/zinc/07/36/72/205073672.db2.gz SOQCEZOFFKZJHO-UHFFFAOYSA-N 0 1 358.308 3.854 10 5 FHBEMN Cc1cc([N+](=O)[O-])ccc1NC(=O)c1cnc2c(Cl)cccc2c1O ZINC000032605787 208033760 /nfs/dbraw/zinc/03/37/60/208033760.db2.gz LILZSZKSRAZZSN-UHFFFAOYSA-N 0 1 357.753 3.650 10 5 FHBEMN COc1ccccc1Nc1ncnc(Nc2ccc(Cl)cn2)c1[N+](=O)[O-] ZINC000040646980 208261010 /nfs/dbraw/zinc/26/10/10/208261010.db2.gz PJIYSYJTKXNRCA-UHFFFAOYSA-N 0 1 372.772 3.929 10 5 FHBEMN Cc1cc([N+](=O)[O-])ccc1NC(=O)c1cnc2ccc(Cl)cc2c1O ZINC000032604993 208033330 /nfs/dbraw/zinc/03/33/30/208033330.db2.gz MWLPIIDNRFBQAT-UHFFFAOYSA-N 0 1 357.753 3.650 10 5 FHBEMN COc1cccc(Nc2ncnc(Nc3ncccc3C)c2[N+](=O)[O-])c1 ZINC000040586820 208256727 /nfs/dbraw/zinc/25/67/27/208256727.db2.gz VTIODHBXRNRRMK-UHFFFAOYSA-N 0 1 352.354 3.584 10 5 FHBEMN O=[N+]([O-])c1c(Nc2ccc(Cl)cn2)ncnc1N1CCc2ccccc21 ZINC000040586142 208257431 /nfs/dbraw/zinc/25/74/31/208257431.db2.gz SFAMCUFYXJODHI-UHFFFAOYSA-N 0 1 368.784 3.871 10 5 FHBEMN Cc1ccnc(Nc2ncnc(N(CC(C)C)CC(C)C)c2[N+](=O)[O-])c1 ZINC000040588198 208259120 /nfs/dbraw/zinc/25/91/20/208259120.db2.gz RPDYHDSDNNVBQO-UHFFFAOYSA-N 0 1 358.446 3.950 10 5 FHBEMN COc1cc(NS(=O)(=O)c2ccc3ccccc3c2)cc([N+](=O)[O-])c1 ZINC000020228148 571328570 /nfs/dbraw/zinc/32/85/70/571328570.db2.gz WSVXBTNKBOIRED-UHFFFAOYSA-N 0 1 358.375 3.557 10 5 FHBEMN COc1ccccc1Nc1ncnc(Nc2cccnc2Cl)c1[N+](=O)[O-] ZINC000040648457 208261272 /nfs/dbraw/zinc/26/12/72/208261272.db2.gz HXVLCBKIFVBKAA-UHFFFAOYSA-N 0 1 372.772 3.929 10 5 FHBEMN COc1cccc(Nc2ncnc(Nc3cccnc3Cl)c2[N+](=O)[O-])c1 ZINC000040586956 208256080 /nfs/dbraw/zinc/25/60/80/208256080.db2.gz LXKBXBSVCDAEHE-UHFFFAOYSA-N 0 1 372.772 3.929 10 5 FHBEMN CN(c1ccccc1)c1ncnc(Nc2cccnc2Cl)c1[N+](=O)[O-] ZINC000040625656 208259156 /nfs/dbraw/zinc/25/91/56/208259156.db2.gz BBJMWFOVJLEVMH-UHFFFAOYSA-N 0 1 356.773 3.945 10 5 FHBEMN CN(c1ccccc1)c1ncnc(Nc2ccc(Cl)cn2)c1[N+](=O)[O-] ZINC000040625326 208259213 /nfs/dbraw/zinc/25/92/13/208259213.db2.gz NCPDSTWUXASQQT-UHFFFAOYSA-N 0 1 356.773 3.945 10 5 FHBEMN COc1ccccc1Nc1ncnc(Nc2ncccc2C)c1[N+](=O)[O-] ZINC000040625784 208259526 /nfs/dbraw/zinc/25/95/26/208259526.db2.gz CPKVTOOBYNJWHN-UHFFFAOYSA-N 0 1 352.354 3.584 10 5 FHBEMN O=[N+]([O-])c1c(NCc2ccc(Cl)cc2)ncnc1Nc1ccncc1 ZINC000040586412 208256348 /nfs/dbraw/zinc/25/63/48/208256348.db2.gz XBEGMMAFIDDUHI-UHFFFAOYSA-N 0 1 356.773 3.789 10 5 FHBEMN Cc1cccc(Nc2ncnc(Nc3ccc(F)c(F)c3)c2[N+](=O)[O-])n1 ZINC000040584855 208256925 /nfs/dbraw/zinc/25/69/25/208256925.db2.gz DXVDKAXYGXBGKI-UHFFFAOYSA-N 0 1 358.308 3.854 10 5 FHBEMN CC(C)c1n[nH]c(I)c1-c1ccc([N+](=O)[O-])cc1 ZINC000675076656 571272790 /nfs/dbraw/zinc/27/27/90/571272790.db2.gz PVYXJOQFXUCNMO-UHFFFAOYSA-N 0 1 357.151 3.713 10 5 FHBEMN O=[N+]([O-])c1ccc(-c2c(I)n[nH]c2C(F)F)cc1 ZINC000675075868 571272631 /nfs/dbraw/zinc/27/26/31/571272631.db2.gz FOLHODODOMGXFL-UHFFFAOYSA-N 0 1 365.077 3.527 10 5 FHBEMN O=[N+]([O-])[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(Br)cc1 ZINC000165120204 568082249 /nfs/dbraw/zinc/08/22/49/568082249.db2.gz IILNFOQIYDOAQA-DLBZAZTESA-N 0 1 361.239 3.694 10 5 FHBEMN O=[N+]([O-])c1c(Nc2ccncc2)ncnc1NC12CC3CC(CC(C3)C1)C2 ZINC000040586348 211749312 /nfs/dbraw/zinc/74/93/12/211749312.db2.gz CLPXYGPNZDPFTF-UHFFFAOYSA-N 0 1 366.425 3.904 10 5 FHBEMN O=[N+]([O-])[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(Br)cc1 ZINC000165119573 570802310 /nfs/dbraw/zinc/80/23/10/570802310.db2.gz IILNFOQIYDOAQA-SJORKVTESA-N 0 1 361.239 3.694 10 5 FHBEMN O=[N+]([O-])[C@@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(Br)cc1 ZINC000165119843 570802370 /nfs/dbraw/zinc/80/23/70/570802370.db2.gz IILNFOQIYDOAQA-IAGOWNOFSA-N 0 1 361.239 3.694 10 5 FHBEMN O=[N+]([O-])[C@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(Br)cc1 ZINC000299805311 534878630 /nfs/dbraw/zinc/87/86/30/534878630.db2.gz IILNFOQIYDOAQA-IRXDYDNUSA-N 0 1 361.239 3.694 10 5 FHBEMN