smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]1CCN(C(=O)/C=C\c2ccc([N+](=O)[O-])o2)CC1 ZINC000029589793 277088043 /nfs/dbraw/zinc/08/80/43/277088043.db2.gz QKTRIGNWBRHBFV-RQOWECAXSA-N 1 1 265.269 0.975 40 5 CCBBMO O=[N+]([O-])c1ccccc1CS(=O)(=O)N1CC[NH2+]CC1 ZINC000050101828 388925147 /nfs/dbraw/zinc/92/51/47/388925147.db2.gz AVCPAGVKTVSCGY-UHFFFAOYSA-N 1 1 285.325 0.330 40 5 CCBBMO N=C(Nc1ncccc1[N+](=O)[O-])N1CCC([NH3+])CC1 ZINC000225242878 352000943 /nfs/dbraw/zinc/00/09/43/352000943.db2.gz CLECMCDBBMKUSL-UHFFFAOYSA-N 1 1 264.289 0.760 40 5 CCBBMO CCn1ncc([N+](=O)[O-])c1C(=O)N1CC[N@H+]2CCC[C@@H]2C1 ZINC000002766961 347971345 /nfs/dbraw/zinc/97/13/45/347971345.db2.gz HMNWGMQJMCYLBN-SNVBAGLBSA-N 1 1 293.327 0.731 40 5 CCBBMO N=C(Nc1ncccc1[N+](=O)[O-])N1CC[NH2+]CC1 ZINC000225242767 352001439 /nfs/dbraw/zinc/00/14/39/352001439.db2.gz FMGCWAPDDNMJLV-UHFFFAOYSA-N 1 1 250.262 0.242 40 5 CCBBMO O=[N+]([O-])c1ccc([C@H](O)CN2CC[NH+](CCO)CC2)cc1 ZINC000031937882 348128897 /nfs/dbraw/zinc/12/88/97/348128897.db2.gz YHDGRNXFSAHSLH-CQSZACIVSA-N 1 1 295.339 0.238 40 5 CCBBMO CN1CCN(C(=[NH2+])Nc2ncccc2[N+](=O)[O-])CC1 ZINC000225245476 352001429 /nfs/dbraw/zinc/00/14/29/352001429.db2.gz YUFNXZPTAALRPZ-UHFFFAOYSA-N 1 1 264.289 0.584 40 5 CCBBMO C[C@@H]1C=C[C@@]2([N+](=O)[O-])C[N@H+](C)C[C@]1([N+](=O)[O-])[C@@H]2C ZINC000036034420 296264366 /nfs/dbraw/zinc/26/43/66/296264366.db2.gz ODIZRZKFOUMOQL-GWOFURMSSA-N 1 1 255.274 0.805 40 5 CCBBMO C[C@@H]1C=C[C@@]2([N+](=O)[O-])C[N@@H+](C)C[C@]1([N+](=O)[O-])[C@@H]2C ZINC000036034420 296264367 /nfs/dbraw/zinc/26/43/67/296264367.db2.gz ODIZRZKFOUMOQL-GWOFURMSSA-N 1 1 255.274 0.805 40 5 CCBBMO [NH3+][C@H](Cc1c[nH]cn1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000098044080 349651125 /nfs/dbraw/zinc/65/11/25/349651125.db2.gz BCUATUQRWYXUCA-LLVKDONJSA-N 1 1 275.268 0.826 40 5 CCBBMO C[NH+]1CCN(C(=O)Cc2ccccc2[N+](=O)[O-])CC1 ZINC000033517493 348146650 /nfs/dbraw/zinc/14/66/50/348146650.db2.gz LKLAINQGOMJAFQ-UHFFFAOYSA-N 1 1 263.297 0.911 40 5 CCBBMO O=[N+]([O-])c1cccc(-c2nc(CN3CC[NH2+]CC3)n[nH]2)c1 ZINC000064875471 388942617 /nfs/dbraw/zinc/94/26/17/388942617.db2.gz ZLQHOMBXKQZUKQ-UHFFFAOYSA-N 1 1 288.311 0.785 40 5 CCBBMO COc1cc(N2CC[NH+](CCO)CC2)ccc1[N+](=O)[O-] ZINC000033452464 348146504 /nfs/dbraw/zinc/14/65/04/348146504.db2.gz DTWUAOIUBIYGMC-UHFFFAOYSA-N 1 1 281.312 0.718 40 5 CCBBMO [NH2+]=C(Nc1ncccc1[N+](=O)[O-])N1CCOCC1 ZINC000225245356 352001297 /nfs/dbraw/zinc/00/12/97/352001297.db2.gz UQGKWFDGMCEDQM-UHFFFAOYSA-N 1 1 251.246 0.669 40 5 CCBBMO [NH3+][C@@H](Cc1c[nH]cn1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000004899767 170037773 /nfs/dbraw/zinc/03/77/73/170037773.db2.gz BCUATUQRWYXUCA-NSHDSACASA-N 1 1 275.268 0.826 40 5 CCBBMO CCn1ncc([N+](=O)[O-])c1C(=O)N1CC[N@H+]2CCC[C@H]2C1 ZINC000002766960 347971729 /nfs/dbraw/zinc/97/17/29/347971729.db2.gz HMNWGMQJMCYLBN-JTQLQIEISA-N 1 1 293.327 0.731 40 5 CCBBMO CNC(=O)c1cc([N+](=O)[O-])ccc1N1CC[NH+](C)CC1 ZINC000167135595 536406908 /nfs/dbraw/zinc/40/69/08/536406908.db2.gz YLDLVAKGCXSGHU-UHFFFAOYSA-N 1 1 278.312 0.706 40 5 CCBBMO Cc1nn(CCC(=O)N2CC[NH+](C)CC2)c(C)c1[N+](=O)[O-] ZINC000022238422 171380769 /nfs/dbraw/zinc/38/07/69/171380769.db2.gz WXUSHUDZJCDWLM-UHFFFAOYSA-N 1 1 295.343 0.572 40 5 CCBBMO O=[N+]([O-])c1ccc([C@@H](O)CN2CC[NH+](CCO)CC2)cc1 ZINC000001694684 169744230 /nfs/dbraw/zinc/74/42/30/169744230.db2.gz YHDGRNXFSAHSLH-AWEZNQCLSA-N 1 1 295.339 0.238 40 5 CCBBMO O=[N+]([O-])c1ccc(CS(=O)(=O)N2CC[NH2+]CC2)cc1 ZINC000021058629 171296175 /nfs/dbraw/zinc/29/61/75/171296175.db2.gz RXONDXMEJQIUCX-UHFFFAOYSA-N 1 1 285.325 0.330 40 5 CCBBMO C[NH+]1CCN(c2ccc(-n3cnnc3)cc2[N+](=O)[O-])CC1 ZINC000070461786 388955728 /nfs/dbraw/zinc/95/57/28/388955728.db2.gz ZLMOFJFBSLLIAN-UHFFFAOYSA-N 1 1 288.311 0.927 40 5 CCBBMO C[N@@H+]1[C@@H]2CC[C@H]1CC(NC(=O)c1[nH]ncc1[N+](=O)[O-])C2 ZINC000002789901 347973110 /nfs/dbraw/zinc/97/31/10/347973110.db2.gz SYDPCTCTFXVXFJ-CBLAIPOGSA-N 1 1 279.300 0.673 40 5 CCBBMO C[N@H+]1[C@@H]2CC[C@H]1CC(NC(=O)c1n[nH]cc1[N+](=O)[O-])C2 ZINC000002789901 347973111 /nfs/dbraw/zinc/97/31/11/347973111.db2.gz SYDPCTCTFXVXFJ-CBLAIPOGSA-N 1 1 279.300 0.673 40 5 CCBBMO C[N@@H+]1[C@@H]2CC[C@H]1CC(NC(=O)c1n[nH]cc1[N+](=O)[O-])C2 ZINC000002789901 347973112 /nfs/dbraw/zinc/97/31/12/347973112.db2.gz SYDPCTCTFXVXFJ-CBLAIPOGSA-N 1 1 279.300 0.673 40 5 CCBBMO C[C@H]1C=C[C@@]2([N+](=O)[O-])C[N@H+](C)C[C@]1([N+](=O)[O-])[C@@H]2C ZINC000036034422 348160126 /nfs/dbraw/zinc/16/01/26/348160126.db2.gz ODIZRZKFOUMOQL-LNFKQOIKSA-N 1 1 255.274 0.805 40 5 CCBBMO C[C@H]1C=C[C@@]2([N+](=O)[O-])C[N@@H+](C)C[C@]1([N+](=O)[O-])[C@@H]2C ZINC000036034422 348160130 /nfs/dbraw/zinc/16/01/30/348160130.db2.gz ODIZRZKFOUMOQL-LNFKQOIKSA-N 1 1 255.274 0.805 40 5 CCBBMO C[NH+]1CCN(c2cc3[nH]c(=O)[nH]c3cc2[N+](=O)[O-])CC1 ZINC000005393786 273899748 /nfs/dbraw/zinc/89/97/48/273899748.db2.gz MXPJZJJFHVSBMO-UHFFFAOYSA-N 1 1 277.284 0.516 40 5 CCBBMO NC(=[NH2+])NCCC[C@@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000004533863 347996708 /nfs/dbraw/zinc/99/67/08/347996708.db2.gz TWYRZWVFWYSNBU-SNVBAGLBSA-N 1 1 294.315 0.124 40 5 CCBBMO O=[N+]([O-])c1cccc(CS(=O)(=O)N2CC[NH2+]CC2)c1 ZINC000199733013 581888177 /nfs/dbraw/zinc/88/81/77/581888177.db2.gz JUFRKLXWEALIEM-UHFFFAOYSA-N 1 1 285.325 0.330 40 5 CCBBMO O=C1C2CN3CC1(c1ccc([N+](=O)[O-])cc1)C[N@@H+](C2)CC3 ZINC000032272011 348132205 /nfs/dbraw/zinc/13/22/05/348132205.db2.gz HPKOAQNKIKIPPU-UHFFFAOYSA-N 1 1 287.319 0.663 40 5 CCBBMO O=C1C2CN3CC1(c1ccc([N+](=O)[O-])cc1)C[N@H+](C2)CC3 ZINC000032272011 348132207 /nfs/dbraw/zinc/13/22/07/348132207.db2.gz HPKOAQNKIKIPPU-UHFFFAOYSA-N 1 1 287.319 0.663 40 5 CCBBMO C[N@@H+]1[C@@H]2CC[C@H]1CC(NC(=O)c1cc([N+](=O)[O-])n[nH]1)C2 ZINC000017008100 170720354 /nfs/dbraw/zinc/72/03/54/170720354.db2.gz OEJPVKDPLTZPRN-CBLAIPOGSA-N 1 1 279.300 0.673 40 5 CCBBMO O=[N+]([O-])c1c(N2CC[NH+](CCO)CC2)nc2ccccn21 ZINC000021673561 171319004 /nfs/dbraw/zinc/31/90/04/171319004.db2.gz DWYMEPWQVAKKAA-UHFFFAOYSA-N 1 1 291.311 0.357 40 5 CCBBMO