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([N-]c2ccc(F)cc2F)ncnc1Nc1cccnc1 ZINC000040628541 202456797 /nfs/dbraw/zinc/45/67/97/202456797.db2.gz CQJFNLVZKBXIOO-UHFFFAOYSA-N -1 3 344.281 3.545 10 5 EHBEHM Cc1ccc([N-]C(=O)c2nc(Cl)ccc2Cl)c([N+](=O)[O-])c1 ZINC000037976145 202072057 /nfs/dbraw/zinc/07/20/57/202072057.db2.gz YNTMOWVCOOMTNA-UHFFFAOYSA-N -1 3 326.139 3.857 10 5 EHBEHM Cc1ccc(S(=O)(=O)[N-]c2ccc([N+](=O)[O-])cc2Cl)c(C)c1 ZINC000103177763 204064315 /nfs/dbraw/zinc/06/43/15/204064315.db2.gz WZJMHIIQSPNXBD-UHFFFAOYSA-N -1 3 340.788 3.666 10 5 EHBEHM CCNc1ncnc([N-]c2ccc(Cl)cc2Cl)c1[N+](=O)[O-] ZINC000040596374 213356355 /nfs/dbraw/zinc/35/63/55/213356355.db2.gz JDBTZYMGQFSGBL-UHFFFAOYSA-N -1 3 328.159 3.867 10 5 EHBEHM CC(C)Nc1ncnc([N-]c2ccccc2C(F)(F)F)c1[N+](=O)[O-] ZINC000040588614 213354805 /nfs/dbraw/zinc/35/48/05/213354805.db2.gz GKOVKZQTFAYYTH-UHFFFAOYSA-N -1 3 341.293 3.968 10 5 EHBEHM CCc1nnc([N-]C(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)s1 ZINC000000097714 258047455 /nfs/dbraw/zinc/04/74/55/258047455.db2.gz SBUNFDGBNIHSPI-UHFFFAOYSA-N -1 3 344.352 3.521 10 5 EHBEHM Cc1ccc(Nc2ncnc([N-]c3cccnc3)c2[N+](=O)[O-])c(C)c1 ZINC000040620975 213358959 /nfs/dbraw/zinc/35/89/59/213358959.db2.gz NBNNKPNEHSGHDB-UHFFFAOYSA-N -1 3 336.355 3.884 10 5 EHBEHM CCN(CC)c1ncnc([N-]c2cccc3cccnc32)c1[N+](=O)[O-] ZINC000040607993 213358271 /nfs/dbraw/zinc/35/82/71/213358271.db2.gz NIMFGVDUNZXDCG-UHFFFAOYSA-N -1 3 338.371 3.523 10 5 EHBEHM O=[N+]([O-])c1c([N-]c2cccnc2)ncnc1Sc1ccccc1 ZINC000040628334 213361553 /nfs/dbraw/zinc/36/15/53/213361553.db2.gz OPELERABURELAZ-UHFFFAOYSA-N -1 3 325.353 3.675 10 5 EHBEHM O=[N+]([O-])c1c([N-]c2cccnc2)ncnc1Nc1cccc(Cl)c1 ZINC000040628292 213360919 /nfs/dbraw/zinc/36/09/19/213360919.db2.gz ICSFPPIVKLFWEG-UHFFFAOYSA-N -1 3 342.746 3.920 10 5 EHBEHM Nc1ccc2c(c1)nc1cc(N)ccc1c2-c1ccccc1C(=O)[O-] ZINC000035577701 213038500 /nfs/dbraw/zinc/03/85/00/213038500.db2.gz HBBNGLLPWRCIQA-UHFFFAOYSA-N -1 3 329.359 3.700 10 5 EHBEHM Cc1cc(C)cc(Oc2ncnc([N-]c3ccncc3)c2[N+](=O)[O-])c1 ZINC000040582474 213353835 /nfs/dbraw/zinc/35/38/35/213353835.db2.gz VMSOVDFTGZOUAG-UHFFFAOYSA-N -1 3 337.339 3.933 10 5 EHBEHM O=[N+]([O-])c1c([N-]c2cccnc2)ncnc1Nc1ccccc1Cl ZINC000040628279 213361540 /nfs/dbraw/zinc/36/15/40/213361540.db2.gz SBZOYYSTCADDTE-UHFFFAOYSA-N -1 3 342.746 3.920 10 5 EHBEHM O=[N+]([O-])c1c([N-]c2ccccc2Cl)ncnc1Nc1cccnc1 ZINC000040628279 213361545 /nfs/dbraw/zinc/36/15/45/213361545.db2.gz SBZOYYSTCADDTE-UHFFFAOYSA-N -1 3 342.746 3.920 10 5 EHBEHM Cc1cccc(Nc2[n-]cnc(=NNc3ccccc3)c2[N+](=O)[O-])c1 ZINC000040624467 213359714 /nfs/dbraw/zinc/35/97/14/213359714.db2.gz CZZGNJGNQBBIOY-UHFFFAOYSA-N -1 3 336.355 3.876 10 5 EHBEHM CN(C)c1ncnc([N-]c2cccc(Cl)c2Cl)c1[N+](=O)[O-] ZINC000040608419 213358120 /nfs/dbraw/zinc/35/81/20/213358120.db2.gz KLIMLXDRBFWLKB-UHFFFAOYSA-N -1 3 328.159 3.501 10 5 EHBEHM CCNc1ncnc([N-]c2ccccc2C(F)(F)F)c1[N+](=O)[O-] ZINC000040588612 213355364 /nfs/dbraw/zinc/35/53/64/213355364.db2.gz YKAHASFEMXZOKN-UHFFFAOYSA-N -1 3 327.266 3.579 10 5 EHBEHM CCCNc1ncnc([N-]c2cccc3ccc(C)nc32)c1[N+](=O)[O-] ZINC000040596846 213357156 /nfs/dbraw/zinc/35/71/56/213357156.db2.gz AFDCIZDNZPWVPX-UHFFFAOYSA-N -1 3 338.371 3.807 10 5 EHBEHM Cc1ccc2c([N-]c3ncnc(OC(C)C)c3[N+](=O)[O-])cccc2n1 ZINC000040659703 213365314 /nfs/dbraw/zinc/36/53/14/213365314.db2.gz WYTXXIBTFJOZSY-UHFFFAOYSA-N -1 3 339.355 3.772 10 5 EHBEHM O=[N+]([O-])c1c([N-]c2ccccc2F)ncnc1N1CCCCCC1 ZINC000040610025 213357647 /nfs/dbraw/zinc/35/76/47/213357647.db2.gz QQOYGSYQPRDUTB-UHFFFAOYSA-N -1 3 331.351 3.648 10 5 EHBEHM Cc1cc(C)n(-c2ncnc([N-]c3ccccc3Cl)c2[N+](=O)[O-])n1 ZINC000040648234 213364316 /nfs/dbraw/zinc/36/43/16/213364316.db2.gz HFICESNEVSKUPX-UHFFFAOYSA-N -1 3 344.762 3.584 10 5 EHBEHM Cc1cccc(Nc2ncnc([N-]c3cccnc3)c2[N+](=O)[O-])c1C ZINC000040620434 213359959 /nfs/dbraw/zinc/35/99/59/213359959.db2.gz HXZWMIMVSIYLKV-UHFFFAOYSA-N -1 3 336.355 3.884 10 5 EHBEHM CCc1ccc(Nc2ncnc([N-]c3cccnc3)c2[N+](=O)[O-])cc1 ZINC000040587282 213354907 /nfs/dbraw/zinc/35/49/07/213354907.db2.gz LCJNARNXOIJXSC-UHFFFAOYSA-N -1 3 336.355 3.829 10 5 EHBEHM O=[N+]([O-])c1c([N-]c2ccc(F)cc2F)ncnc1NC1CCCC1 ZINC000040661055 213365341 /nfs/dbraw/zinc/36/53/41/213365341.db2.gz VMVDRNSAXJPFLU-UHFFFAOYSA-N -1 3 335.314 3.761 10 5 EHBEHM O=[N+]([O-])c1c(NC2CCCCC2)nc[n-]c1=NNc1ccccc1 ZINC000040598027 213356142 /nfs/dbraw/zinc/35/61/42/213356142.db2.gz GMJPROPFJWJNCQ-UHFFFAOYSA-N -1 3 328.376 3.568 10 5 EHBEHM O=[N+]([O-])c1c(NC2CCCCC2)[n-]cnc1=NNc1ccccc1 ZINC000040598027 213356145 /nfs/dbraw/zinc/35/61/45/213356145.db2.gz GMJPROPFJWJNCQ-UHFFFAOYSA-N -1 3 328.376 3.568 10 5 EHBEHM Cc1ccccc1Nc1[n-]cnc(=NNc2ccccc2)c1[N+](=O)[O-] ZINC000040624455 213359001 /nfs/dbraw/zinc/35/90/01/213359001.db2.gz LYZWZCAFIAPASZ-UHFFFAOYSA-N -1 3 336.355 3.876 10 5 EHBEHM Cc1cc(C)cc(Nc2ncnc([N-]c3cccnc3)c2[N+](=O)[O-])c1 ZINC000040582989 213353566 /nfs/dbraw/zinc/35/35/66/213353566.db2.gz MVMVUMQTLMDMEI-UHFFFAOYSA-N -1 3 336.355 3.884 10 5 EHBEHM COc1ccc(Cl)cc1[N-]c1ncnc(OC(C)C)c1[N+](=O)[O-] ZINC000040589760 213355680 /nfs/dbraw/zinc/35/56/80/213355680.db2.gz CONBSSMZXGNYOE-UHFFFAOYSA-N -1 3 338.751 3.578 10 5 EHBEHM CCCNc1ncnc([N-]c2ccccc2C(F)(F)F)c1[N+](=O)[O-] ZINC000040588613 213355449 /nfs/dbraw/zinc/35/54/49/213355449.db2.gz QXLAGSJFWANPRU-UHFFFAOYSA-N -1 3 341.293 3.969 10 5 EHBEHM Cc1ccc(Oc2ncnc([N-]c3ccncc3)c2[N+](=O)[O-])cc1C ZINC000040586492 213355298 /nfs/dbraw/zinc/35/52/98/213355298.db2.gz PANYJDMQOYRMMS-UHFFFAOYSA-N -1 3 337.339 3.933 10 5 EHBEHM O=[N+]([O-])c1c([N-]c2ccc(F)cc2F)ncnc1Nc1ccncc1 ZINC000040586472 213355058 /nfs/dbraw/zinc/35/50/58/213355058.db2.gz KNSIFGNGACIIHP-UHFFFAOYSA-N -1 3 344.281 3.545 10 5 EHBEHM Cc1cc(C)cc(Oc2ncnc([N-]c3cccnc3)c2[N+](=O)[O-])c1 ZINC000040582649 213353175 /nfs/dbraw/zinc/35/31/75/213353175.db2.gz KQWMSJMGARBQOZ-UHFFFAOYSA-N -1 3 337.339 3.933 10 5 EHBEHM O=C([N-]c1ccc(F)cc1[N+](=O)[O-])c1nc(Cl)ccc1Cl ZINC000037977385 213179817 /nfs/dbraw/zinc/17/98/17/213179817.db2.gz DJNCYHPNZNRFQY-UHFFFAOYSA-N -1 3 330.102 3.688 10 5 EHBEHM CN(C)c1ncnc([N-]c2cc(Cl)ccc2Cl)c1[N+](=O)[O-] ZINC000040608417 213357827 /nfs/dbraw/zinc/35/78/27/213357827.db2.gz WTQATALBCRVEAZ-UHFFFAOYSA-N -1 3 328.159 3.501 10 5 EHBEHM O=[N+]([O-])c1c([N-]c2ccccc2Cl)ncnc1Nc1ccncc1 ZINC000040586385 213355227 /nfs/dbraw/zinc/35/52/27/213355227.db2.gz CNKHHPARXWVDQK-UHFFFAOYSA-N -1 3 342.746 3.920 10 5 EHBEHM Cc1ccc2cccc([N-]c3ncnc(NC(C)C)c3[N+](=O)[O-])c2n1 ZINC000040597444 213356415 /nfs/dbraw/zinc/35/64/15/213356415.db2.gz JNDOMCPBPZOLTR-UHFFFAOYSA-N -1 3 338.371 3.805 10 5 EHBEHM CC(C)(C)Nc1ncnc([N-]c2cccc3cccnc32)c1[N+](=O)[O-] ZINC000040581655 213354088 /nfs/dbraw/zinc/35/40/88/213354088.db2.gz KITAKBUSZOMOFD-UHFFFAOYSA-N -1 3 338.371 3.887 10 5 EHBEHM CCOc1ncnc([N-]c2ccc(Cl)cc2Cl)c1[N+](=O)[O-] ZINC000040650226 213364178 /nfs/dbraw/zinc/36/41/78/213364178.db2.gz QZIVHLQQZVNWFS-UHFFFAOYSA-N -1 3 329.143 3.834 10 5 EHBEHM CCOc1ncnc([N-]c2cc(Cl)cc(Cl)c2)c1[N+](=O)[O-] ZINC000040588082 213355274 /nfs/dbraw/zinc/35/52/74/213355274.db2.gz GPSJACQYLUUGDE-UHFFFAOYSA-N -1 3 329.143 3.834 10 5 EHBEHM Cc1ccc(Oc2ncnc([N-]c3cccnc3)c2[N+](=O)[O-])cc1C ZINC000040628602 213360623 /nfs/dbraw/zinc/36/06/23/213360623.db2.gz WNEGBRHOYXJZIA-UHFFFAOYSA-N -1 3 337.339 3.933 10 5 EHBEHM O=[N+]([O-])c1c(Nc2ccc(F)cc2)[n-]cnc1=NNc1ccccc1 ZINC000040624492 213359581 /nfs/dbraw/zinc/35/95/81/213359581.db2.gz FAJSJJAZOUWYEH-UHFFFAOYSA-N -1 3 340.318 3.707 10 5 EHBEHM CCc1ccc(Oc2ncnc([N-]c3ccncc3)c2[N+](=O)[O-])cc1 ZINC000040586489 213355597 /nfs/dbraw/zinc/35/55/97/213355597.db2.gz GSOKNGGEAUZZIM-UHFFFAOYSA-N -1 3 337.339 3.878 10 5 EHBEHM CN(C)c1ncnc([N-]c2ccc(Cl)cc2Cl)c1[N+](=O)[O-] ZINC000040608471 213358573 /nfs/dbraw/zinc/35/85/73/213358573.db2.gz QAXMVYPFJOOCFT-UHFFFAOYSA-N -1 3 328.159 3.501 10 5 EHBEHM CC(C)c1ccc(Nc2[n-]cnc(=NNC(C)(C)C)c2[N+](=O)[O-])cc1 ZINC000040594749 213357029 /nfs/dbraw/zinc/35/70/29/213357029.db2.gz YGEWCWJBENZBJS-UHFFFAOYSA-N -1 3 344.419 3.967 10 5 EHBEHM CCN(c1ccccc1)c1ncnc([N-]c2cccnc2)c1[N+](=O)[O-] ZINC000040573351 213351931 /nfs/dbraw/zinc/35/19/31/213351931.db2.gz UWMUCGPBNVGOFL-UHFFFAOYSA-N -1 3 336.355 3.681 10 5 EHBEHM O=[N+]([O-])c1c([N-]c2ccc(F)cc2F)ncnc1N1CCCCCC1 ZINC000040610136 213358506 /nfs/dbraw/zinc/35/85/06/213358506.db2.gz FYPNDNDBNPPHFN-UHFFFAOYSA-N -1 3 349.341 3.787 10 5 EHBEHM