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(-c2nnc(CC[NH+]3CCCC3)[nH]2)cc1 ZINC000062719474 362722673 /nfs/dbraw/zinc/72/26/73/362722673.db2.gz QGWYSPFXPJZDGE-UHFFFAOYSA-N 1 1 287.323 2.018 40 5 CEBBMO Cc1ccc(NC(=O)C[NH+]2CCCCC2)cc1[N+](=O)[O-] ZINC000016442248 361488838 /nfs/dbraw/zinc/48/88/38/361488838.db2.gz UJIYSYFTKJWITQ-UHFFFAOYSA-N 1 1 277.324 2.328 40 5 CEBBMO [NH3+][C@H](c1nc(-c2ccc([N+](=O)[O-])cc2)n[nH]1)c1ccccc1 ZINC000095533398 185005844 /nfs/dbraw/zinc/00/58/44/185005844.db2.gz VNTSLPDIIYDOAT-ZDUSSCGKSA-N 1 1 295.302 2.428 40 5 CEBBMO O=[N+]([O-])c1cccc([S@@](=O)(=S)Nc2cc[nH+]cc2)c1 ZINC000038830331 174157149 /nfs/dbraw/zinc/15/71/49/174157149.db2.gz NESOBWURLXQMED-LJQANCHMSA-N 1 1 295.345 2.122 40 5 CEBBMO CC[NH+](CC)CCc1nnc(-c2ccc([N+](=O)[O-])cc2)[nH]1 ZINC000062719463 520711324 /nfs/dbraw/zinc/71/13/24/520711324.db2.gz ACUKAEMVNPBOJZ-UHFFFAOYSA-N 1 1 289.339 2.264 40 5 CEBBMO CCC[N@@H+]1CCO[C@@H](COc2ccc([N+](=O)[O-])cc2)C1 ZINC000217503875 370197049 /nfs/dbraw/zinc/19/70/49/370197049.db2.gz FQMVPJKTJZDUSJ-CQSZACIVSA-N 1 1 280.324 2.084 40 5 CEBBMO CCC[N@H+]1CCO[C@@H](COc2ccc([N+](=O)[O-])cc2)C1 ZINC000217503875 370197053 /nfs/dbraw/zinc/19/70/53/370197053.db2.gz FQMVPJKTJZDUSJ-CQSZACIVSA-N 1 1 280.324 2.084 40 5 CEBBMO O=[N+]([O-])c1cccc([S@](=O)(=S)Nc2cc[nH+]cc2)c1 ZINC000100453173 230392041 /nfs/dbraw/zinc/39/20/41/230392041.db2.gz NESOBWURLXQMED-IBGZPJMESA-N 1 1 295.345 2.122 40 5 CEBBMO [NH3+]CCSc1nc(-c2ccc(Cl)c([N+](=O)[O-])c2)n[nH]1 ZINC000224979076 370284130 /nfs/dbraw/zinc/28/41/30/370284130.db2.gz WZVVNDUHPRXYMB-UHFFFAOYSA-N 1 1 299.743 2.084 40 5 CEBBMO C[C@@H]1CCCC[N@H+]1C[C@H](O)COc1ccc([N+](=O)[O-])cc1 ZINC000095532985 185006961 /nfs/dbraw/zinc/00/69/61/185006961.db2.gz MTSONNLVWAEXEA-OCCSQVGLSA-N 1 1 294.351 2.209 40 5 CEBBMO CCC[N@@H+]1CCO[C@@H](COc2ccccc2[N+](=O)[O-])C1 ZINC000217501031 370196700 /nfs/dbraw/zinc/19/67/00/370196700.db2.gz NQICWDGUEOWOFF-GFCCVEGCSA-N 1 1 280.324 2.084 40 5 CEBBMO CCC[N@H+]1CCO[C@@H](COc2ccccc2[N+](=O)[O-])C1 ZINC000217501031 370196702 /nfs/dbraw/zinc/19/67/02/370196702.db2.gz NQICWDGUEOWOFF-GFCCVEGCSA-N 1 1 280.324 2.084 40 5 CEBBMO Cc1cc(Nc2cccc([N+](=O)[O-])c2C)nc(N)[nH+]1 ZINC000225842320 370322174 /nfs/dbraw/zinc/32/21/74/370322174.db2.gz LMMHYALJQCEPAZ-UHFFFAOYSA-N 1 1 259.269 2.327 40 5 CEBBMO C[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)[NH+]1CCCCC1 ZINC000004954324 170045208 /nfs/dbraw/zinc/04/52/08/170045208.db2.gz IBNGLYWJFDWJFD-LLVKDONJSA-N 1 1 277.324 2.408 40 5 CEBBMO C[C@H]1CCCC[N@H+]1C[C@@H](O)COc1ccc([N+](=O)[O-])cc1 ZINC000006007995 170167507 /nfs/dbraw/zinc/16/75/07/170167507.db2.gz MTSONNLVWAEXEA-GXTWGEPZSA-N 1 1 294.351 2.209 40 5 CEBBMO [NH3+][C@@H](c1nc(-c2ccc([N+](=O)[O-])cc2)n[nH]1)c1ccccc1 ZINC000095533399 185007553 /nfs/dbraw/zinc/00/75/53/185007553.db2.gz VNTSLPDIIYDOAT-CYBMUJFWSA-N 1 1 295.302 2.428 40 5 CEBBMO CCN(CC)CC[NH2+]Cc1cccc([N+](=O)[O-])c1 ZINC000020050486 394471291 /nfs/dbraw/zinc/47/12/91/394471291.db2.gz DKBCHMIQOFTONG-UHFFFAOYSA-N 1 1 251.330 2.026 40 5 CEBBMO CC(C)[N@@H+]1CCO[C@H](COc2ccccc2[N+](=O)[O-])C1 ZINC000217500909 370196976 /nfs/dbraw/zinc/19/69/76/370196976.db2.gz MXVGMWUERVCMLC-LBPRGKRZSA-N 1 1 280.324 2.083 40 5 CEBBMO CC(C)[N@H+]1CCO[C@H](COc2ccccc2[N+](=O)[O-])C1 ZINC000217500909 370196981 /nfs/dbraw/zinc/19/69/81/370196981.db2.gz MXVGMWUERVCMLC-LBPRGKRZSA-N 1 1 280.324 2.083 40 5 CEBBMO COc1cc(NC(=O)C[NH+]2CCCCC2)ccc1[N+](=O)[O-] ZINC000408550457 375513371 /nfs/dbraw/zinc/51/33/71/375513371.db2.gz CJIOJMFNEKFXHJ-UHFFFAOYSA-N 1 1 293.323 2.028 40 5 CEBBMO CC(C)[N@@H+]1CCO[C@@H](COc2ccccc2[N+](=O)[O-])C1 ZINC000217500817 370196964 /nfs/dbraw/zinc/19/69/64/370196964.db2.gz MXVGMWUERVCMLC-GFCCVEGCSA-N 1 1 280.324 2.083 40 5 CEBBMO CC(C)[N@H+]1CCO[C@@H](COc2ccccc2[N+](=O)[O-])C1 ZINC000217500817 370196969 /nfs/dbraw/zinc/19/69/69/370196969.db2.gz MXVGMWUERVCMLC-GFCCVEGCSA-N 1 1 280.324 2.083 40 5 CEBBMO Cc1cc(Nc2cc([N+](=O)[O-])ccc2C)nc(N)[nH+]1 ZINC000225842295 370322091 /nfs/dbraw/zinc/32/20/91/370322091.db2.gz RAXNOMDBMLXRIK-UHFFFAOYSA-N 1 1 259.269 2.327 40 5 CEBBMO CCC[N@@H+]1CCO[C@H](COc2ccc([N+](=O)[O-])cc2)C1 ZINC000217503974 370196454 /nfs/dbraw/zinc/19/64/54/370196454.db2.gz FQMVPJKTJZDUSJ-AWEZNQCLSA-N 1 1 280.324 2.084 40 5 CEBBMO CCC[N@H+]1CCO[C@H](COc2ccc([N+](=O)[O-])cc2)C1 ZINC000217503974 370196460 /nfs/dbraw/zinc/19/64/60/370196460.db2.gz FQMVPJKTJZDUSJ-AWEZNQCLSA-N 1 1 280.324 2.084 40 5 CEBBMO CC(C)[NH+]1CCN(c2cc(N)c([N+](=O)[O-])cc2Cl)CC1 ZINC000045221441 362159512 /nfs/dbraw/zinc/15/95/12/362159512.db2.gz MADKHDQNEPIXOU-UHFFFAOYSA-N 1 1 298.774 2.361 40 5 CEBBMO C[C@@H]1CCCC[N@H+]1C[C@H](O)COc1ccccc1[N+](=O)[O-] ZINC000095532982 185005812 /nfs/dbraw/zinc/00/58/12/185005812.db2.gz FQMBKKFPVIEXHB-OLZOCXBDSA-N 1 1 294.351 2.209 40 5 CEBBMO C[C@@H]1CCCC[N@H+]1C[C@@H](O)COc1ccccc1[N+](=O)[O-] ZINC000033537681 361782645 /nfs/dbraw/zinc/78/26/45/361782645.db2.gz FQMBKKFPVIEXHB-CHWSQXEVSA-N 1 1 294.351 2.209 40 5 CEBBMO CCC[N@@H+]1CCO[C@H](COc2cccc([N+](=O)[O-])c2)C1 ZINC000217502457 370196497 /nfs/dbraw/zinc/19/64/97/370196497.db2.gz JIRFQFNNVVHMBS-AWEZNQCLSA-N 1 1 280.324 2.084 40 5 CEBBMO CCC[N@H+]1CCO[C@H](COc2cccc([N+](=O)[O-])c2)C1 ZINC000217502457 370196504 /nfs/dbraw/zinc/19/65/04/370196504.db2.gz JIRFQFNNVVHMBS-AWEZNQCLSA-N 1 1 280.324 2.084 40 5 CEBBMO O=[N+]([O-])c1cccc(-c2nnc(CC[NH+]3CCCC3)[nH]2)c1 ZINC000062719471 527383569 /nfs/dbraw/zinc/38/35/69/527383569.db2.gz PLUOQCUEFSDPIZ-UHFFFAOYSA-N 1 1 287.323 2.018 40 5 CEBBMO [NH3+][C@H](c1nc(-c2ccccc2[N+](=O)[O-])n[nH]1)c1ccccc1 ZINC000095533394 185005800 /nfs/dbraw/zinc/00/58/00/185005800.db2.gz HEXWFXWFUZHMPP-ZDUSSCGKSA-N 1 1 295.302 2.428 40 5 CEBBMO CCN(CC)CC[NH2+]Cc1ccc([N+](=O)[O-])cc1 ZINC000020050483 361575666 /nfs/dbraw/zinc/57/56/66/361575666.db2.gz CYLGARGCPRLJON-UHFFFAOYSA-N 1 1 251.330 2.026 40 5 CEBBMO CC[NH+](CC)CCc1nnc(-c2cccc([N+](=O)[O-])c2)[nH]1 ZINC000062719460 520711389 /nfs/dbraw/zinc/71/13/89/520711389.db2.gz SGNHRDYWZFNFMI-UHFFFAOYSA-N 1 1 289.339 2.264 40 5 CEBBMO [NH3+][C@@H](c1nc(-c2ccccc2[N+](=O)[O-])n[nH]1)c1ccccc1 ZINC000095533395 185005762 /nfs/dbraw/zinc/00/57/62/185005762.db2.gz HEXWFXWFUZHMPP-CYBMUJFWSA-N 1 1 295.302 2.428 40 5 CEBBMO CC(C)[N@@H+]1CCO[C@H](COc2cccc([N+](=O)[O-])c2)C1 ZINC000217502640 370196516 /nfs/dbraw/zinc/19/65/16/370196516.db2.gz JBUUNLLUFLZLKO-AWEZNQCLSA-N 1 1 280.324 2.083 40 5 CEBBMO CC(C)[N@H+]1CCO[C@H](COc2cccc([N+](=O)[O-])c2)C1 ZINC000217502640 370196521 /nfs/dbraw/zinc/19/65/21/370196521.db2.gz JBUUNLLUFLZLKO-AWEZNQCLSA-N 1 1 280.324 2.083 40 5 CEBBMO C[C@H]1CCCC[N@H+]1C[C@H](O)COc1ccccc1[N+](=O)[O-] ZINC000006007987 170167996 /nfs/dbraw/zinc/16/79/96/170167996.db2.gz FQMBKKFPVIEXHB-STQMWFEESA-N 1 1 294.351 2.209 40 5 CEBBMO C[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)[NH+]1CCCCC1 ZINC000004954322 170045350 /nfs/dbraw/zinc/04/53/50/170045350.db2.gz IBNGLYWJFDWJFD-NSHDSACASA-N 1 1 277.324 2.408 40 5 CEBBMO C[C@H]1CCCC[N@H+]1C[C@H](O)COc1ccc([N+](=O)[O-])cc1 ZINC000095532987 185006443 /nfs/dbraw/zinc/00/64/43/185006443.db2.gz MTSONNLVWAEXEA-JSGCOSHPSA-N 1 1 294.351 2.209 40 5 CEBBMO Nc1c(-c2ccccc2[N+](=O)[O-])[nH+]c2ccccn12 ZINC000005606577 361333639 /nfs/dbraw/zinc/33/36/39/361333639.db2.gz XMQOVBYZRVZTAQ-UHFFFAOYSA-N 1 1 254.249 2.492 40 5 CEBBMO Cc1ccc([N+](=O)[O-])cc1NC(=O)C[NH+]1CCCCC1 ZINC000004832054 170025434 /nfs/dbraw/zinc/02/54/34/170025434.db2.gz USBRMPQUKMRSEV-UHFFFAOYSA-N 1 1 277.324 2.328 40 5 CEBBMO C[C@H]1CCC[N@H+](CC(=O)Nc2cccc([N+](=O)[O-])c2)C1 ZINC000004902652 361327917 /nfs/dbraw/zinc/32/79/17/361327917.db2.gz BRKZADLAVCZAMN-NSHDSACASA-N 1 1 277.324 2.265 40 5 CEBBMO C[C@H]1CCC[N@@H+](CC(=O)Nc2cccc([N+](=O)[O-])c2)C1 ZINC000004902652 361327922 /nfs/dbraw/zinc/32/79/22/361327922.db2.gz BRKZADLAVCZAMN-NSHDSACASA-N 1 1 277.324 2.265 40 5 CEBBMO CC(C)[N@@H+]1CCO[C@@H](COc2ccc([N+](=O)[O-])cc2)C1 ZINC000217504078 370196584 /nfs/dbraw/zinc/19/65/84/370196584.db2.gz WVBRRXODVCLGCY-CQSZACIVSA-N 1 1 280.324 2.083 40 5 CEBBMO CC(C)[N@H+]1CCO[C@@H](COc2ccc([N+](=O)[O-])cc2)C1 ZINC000217504078 370196589 /nfs/dbraw/zinc/19/65/89/370196589.db2.gz WVBRRXODVCLGCY-CQSZACIVSA-N 1 1 280.324 2.083 40 5 CEBBMO C[C@H]1CCCC[N@H+]1C[C@@H](O)COc1ccccc1[N+](=O)[O-] ZINC000033537683 361782881 /nfs/dbraw/zinc/78/28/81/361782881.db2.gz FQMBKKFPVIEXHB-QWHCGFSZSA-N 1 1 294.351 2.209 40 5 CEBBMO C[C@@H]1CCC[N@H+](CC(=O)Nc2cccc([N+](=O)[O-])c2)C1 ZINC000004902651 361329294 /nfs/dbraw/zinc/32/92/94/361329294.db2.gz BRKZADLAVCZAMN-LLVKDONJSA-N 1 1 277.324 2.265 40 5 CEBBMO C[C@@H]1CCC[N@@H+](CC(=O)Nc2cccc([N+](=O)[O-])c2)C1 ZINC000004902651 361329298 /nfs/dbraw/zinc/32/92/98/361329298.db2.gz BRKZADLAVCZAMN-LLVKDONJSA-N 1 1 277.324 2.265 40 5 CEBBMO CCC[N@@H+]1CCO[C@@H](COc2cccc([N+](=O)[O-])c2)C1 ZINC000217502364 370196747 /nfs/dbraw/zinc/19/67/47/370196747.db2.gz JIRFQFNNVVHMBS-CQSZACIVSA-N 1 1 280.324 2.084 40 5 CEBBMO CCC[N@H+]1CCO[C@@H](COc2cccc([N+](=O)[O-])c2)C1 ZINC000217502364 370196749 /nfs/dbraw/zinc/19/67/49/370196749.db2.gz JIRFQFNNVVHMBS-CQSZACIVSA-N 1 1 280.324 2.084 40 5 CEBBMO CCC[N@@H+]1CCO[C@H](COc2ccccc2[N+](=O)[O-])C1 ZINC000217501120 370196530 /nfs/dbraw/zinc/19/65/30/370196530.db2.gz NQICWDGUEOWOFF-LBPRGKRZSA-N 1 1 280.324 2.084 40 5 CEBBMO CCC[N@H+]1CCO[C@H](COc2ccccc2[N+](=O)[O-])C1 ZINC000217501120 370196533 /nfs/dbraw/zinc/19/65/33/370196533.db2.gz NQICWDGUEOWOFF-LBPRGKRZSA-N 1 1 280.324 2.084 40 5 CEBBMO Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CCC[N@H+](C)C1 ZINC000216908971 262341735 /nfs/dbraw/zinc/34/17/35/262341735.db2.gz VEAXDHMMNYVGEI-LLVKDONJSA-N 1 1 277.324 2.184 40 5 CEBBMO CC(C)[N@@H+]1CCO[C@H](COc2ccc([N+](=O)[O-])cc2)C1 ZINC000217504163 370196855 /nfs/dbraw/zinc/19/68/55/370196855.db2.gz WVBRRXODVCLGCY-AWEZNQCLSA-N 1 1 280.324 2.083 40 5 CEBBMO CC(C)[N@H+]1CCO[C@H](COc2ccc([N+](=O)[O-])cc2)C1 ZINC000217504163 370196860 /nfs/dbraw/zinc/19/68/60/370196860.db2.gz WVBRRXODVCLGCY-AWEZNQCLSA-N 1 1 280.324 2.083 40 5 CEBBMO [NH3+][C@@H](c1nc(-c2cccc([N+](=O)[O-])c2)n[nH]1)c1ccccc1 ZINC000095533389 185007615 /nfs/dbraw/zinc/00/76/15/185007615.db2.gz UJQSELPDWGMDEA-CYBMUJFWSA-N 1 1 295.302 2.428 40 5 CEBBMO Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1CCC[N@H+](C)C1 ZINC000216908998 262341857 /nfs/dbraw/zinc/34/18/57/262341857.db2.gz VEAXDHMMNYVGEI-NSHDSACASA-N 1 1 277.324 2.184 40 5 CEBBMO [NH3+][C@H](c1nc(-c2cccc([N+](=O)[O-])c2)n[nH]1)c1ccccc1 ZINC000095533388 185006689 /nfs/dbraw/zinc/00/66/89/185006689.db2.gz UJQSELPDWGMDEA-ZDUSSCGKSA-N 1 1 295.302 2.428 40 5 CEBBMO Nc1c(-c2cccc([N+](=O)[O-])c2)[nH+]c2ccccn12 ZINC000001029957 283647507 /nfs/dbraw/zinc/64/75/07/283647507.db2.gz NUUDVWAVLKNPOA-UHFFFAOYSA-N 1 1 254.249 2.492 40 5 CEBBMO CC(C)[N@@H+]1CCO[C@@H](COc2cccc([N+](=O)[O-])c2)C1 ZINC000217502560 370196262 /nfs/dbraw/zinc/19/62/62/370196262.db2.gz JBUUNLLUFLZLKO-CQSZACIVSA-N 1 1 280.324 2.083 40 5 CEBBMO CC(C)[N@H+]1CCO[C@@H](COc2cccc([N+](=O)[O-])c2)C1 ZINC000217502560 370196266 /nfs/dbraw/zinc/19/62/66/370196266.db2.gz JBUUNLLUFLZLKO-CQSZACIVSA-N 1 1 280.324 2.083 40 5 CEBBMO C[C@@H]1CCCC[N@H+]1C[C@@H](O)COc1ccc([N+](=O)[O-])cc1 ZINC000033537685 361782344 /nfs/dbraw/zinc/78/23/44/361782344.db2.gz MTSONNLVWAEXEA-TZMCWYRMSA-N 1 1 294.351 2.209 40 5 CEBBMO