smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NCCc1ccc(F)cc1 ZINC000007653733 219814500 /nfs/dbraw/zinc/81/45/00/219814500.db2.gz NMKXNUJLFSEKTK-UHFFFAOYSA-N 0 0 371.324 1.689 50 5 FDBARN O=C(Cn1nc([N+](=O)[O-])nc1Br)NCCc1ccccc1 ZINC000001433043 204007468 /nfs/dbraw/zinc/00/74/68/204007468.db2.gz RVWMTEQEDKDISG-UHFFFAOYSA-N 0 0 354.164 1.308 50 5 FDBARN O=C(Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2)C1CC1 ZINC000003009084 204073001 /nfs/dbraw/zinc/07/30/01/204073001.db2.gz PCNDSEDHIFRCQH-UHFFFAOYSA-N 0 0 362.367 1.557 50 5 FDBARN O=C1c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc(c23)C(=O)N1n1cnnc1 ZINC000003077652 204076944 /nfs/dbraw/zinc/07/69/44/204076944.db2.gz HFBVDOMASQCODM-UHFFFAOYSA-N 0 0 354.238 1.180 50 5 FDBARN Cc1nn(CC(=O)OCC(=O)N[C@H](C)c2ccccc2)c(C)c1[N+](=O)[O-] ZINC000002662094 204050714 /nfs/dbraw/zinc/05/07/14/204050714.db2.gz 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COc1ccc(OCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000004534979 204144159 /nfs/dbraw/zinc/14/41/59/204144159.db2.gz YIWWUFILXSPOHM-UHFFFAOYSA-N 0 0 352.368 1.961 50 5 FDBARN CCN(CC)S(=O)(=O)c1ccc(-n2nc(C)cc2N)c([N+](=O)[O-])c1 ZINC000005603045 204217283 /nfs/dbraw/zinc/21/72/83/204217283.db2.gz KJKAYYQTLVVSQD-UHFFFAOYSA-N 0 0 353.404 1.702 50 5 FDBARN Cn1c2cc(NCCc3ccccc3)c([N+](=O)[O-])cc2n(C)c(=O)c1=O ZINC000004857394 204170419 /nfs/dbraw/zinc/17/04/19/204170419.db2.gz GETSMXCSBZKTOU-UHFFFAOYSA-N 0 0 354.366 1.800 50 5 FDBARN O=C(CN1C(=O)C(=O)N(C2CCCC2)C1=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000006051663 204235045 /nfs/dbraw/zinc/23/50/45/204235045.db2.gz YYYAMTFDKFVYEQ-UHFFFAOYSA-N 0 0 360.326 1.267 50 5 FDBARN O=C(COc1ccccc1[N+](=O)[O-])NCCCNC(=O)c1cccs1 ZINC000008402595 204329768 /nfs/dbraw/zinc/32/97/68/204329768.db2.gz LJNZEPAIHNTIPW-UHFFFAOYSA-N 0 0 363.395 1.971 50 5 FDBARN O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1ccccc1[N+](=O)[O-] ZINC000008663698 204338093 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352.350 1.298 50 5 FDBARN CC1CCN(C(=O)CN2C(=O)N[C@@](C)(c3ccc([N+](=O)[O-])cc3)C2=O)CC1 ZINC000004307563 206173674 /nfs/dbraw/zinc/17/36/74/206173674.db2.gz YGEIJCJOVGUAIT-SFHVURJKSA-N 0 0 374.397 1.620 50 5 FDBARN NC(=O)c1ccsc1NC(=O)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O ZINC000008726735 206216998 /nfs/dbraw/zinc/21/69/98/206216998.db2.gz QIHYIODFSZPDIP-UHFFFAOYSA-N 0 0 373.350 1.104 50 5 FDBARN O=C(COc1ccc([N+](=O)[O-])cc1F)N1CCN(C(=O)C2CC2)CC1 ZINC000058168831 206393674 /nfs/dbraw/zinc/39/36/74/206393674.db2.gz ADWKXWSBXLIYNQ-UHFFFAOYSA-N 0 0 351.334 1.194 50 5 FDBARN Cc1nn(CC(=O)NCc2cccnc2-n2cccn2)c(C)c1[N+](=O)[O-] ZINC000024795904 206412487 /nfs/dbraw/zinc/41/24/87/206412487.db2.gz JGOGDHFYNYIFJZ-UHFFFAOYSA-N 0 0 355.358 1.305 50 5 FDBARN O=C1[C@@H]2CC=CC[C@@H]2C(=O)N1c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000102785595 132236237 /nfs/dbraw/zinc/23/62/37/132236237.db2.gz MWLGQRNWKMPJQN-OKILXGFUSA-N 0 0 357.366 1.887 50 5 FDBARN O=C(CNC(=O)c1ccccc1)N1CCN(c2ccccc2[N+](=O)[O-])CC1 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O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000004683996 518307427 /nfs/dbraw/zinc/30/74/27/518307427.db2.gz MWLGQRNWKMPJQN-KBPBESRZSA-N 0 0 357.366 1.887 50 5 FDBARN COC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 ZINC000004851575 518315497 /nfs/dbraw/zinc/31/54/97/518315497.db2.gz QONCHLXJRZFUQK-UHFFFAOYSA-N 0 0 350.352 1.963 50 5 FDBARN CC(C)N(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1NCCO)C(C)C ZINC000004893756 518315952 /nfs/dbraw/zinc/31/59/52/518315952.db2.gz JWRJDPGFMXOEHL-UHFFFAOYSA-N 0 0 367.402 1.801 50 5 FDBARN CC(C)OCCC[NH2+][C@@H](CC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)[O-] ZINC000005257944 518337390 /nfs/dbraw/zinc/33/73/90/518337390.db2.gz GFNSTJHHRMHUJW-AWEZNQCLSA-N 0 0 353.375 1.781 50 5 FDBARN Cc1cc(C)n(-c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])n1 ZINC000005577147 518350499 /nfs/dbraw/zinc/35/04/99/518350499.db2.gz MOQUTJJZKGDODQ-UHFFFAOYSA-N 0 0 366.399 1.418 50 5 FDBARN Cc1cc(N)n(-c2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])n1 ZINC000005602004 518350513 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