smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1c2c(OC3CCCC3)cc(O)cc2oc2c(O)ccc(O)c12 ZINC001234125241 1376770980 /nfs/dbraw/zinc/77/09/80/1376770980.db2.gz PKKUZHPHKYKYOZ-UHFFFAOYSA-N -2 0 328.320 3.384 20 5 EGBDRL O=[N+]([O-])c1c([O-])cc(O)cc1OC(=C([O-])c1ccco1)c1ccco1 ZINC001228971978 1375728112 /nfs/dbraw/zinc/72/81/12/1375728112.db2.gz TYEKVSPMTXWHDS-MRXNPFEDSA-N -2 0 345.263 3.195 20 5 EGBDRL O=C(Nc1cc(Cl)cc([N+](=O)[O-])c1[O-])c1c([O-])cccc1F ZINC000436895840 309779872 /nfs/dbraw/zinc/77/98/72/309779872.db2.gz ZELMRDZHWOOXKZ-UHFFFAOYSA-N -2 0 326.667 3.051 20 5 EGBDRL O=C(Nc1cc([N+](=O)[O-])ccc1[O-])c1ccc2[n-]c(=S)oc2c1 ZINC000089531556 1292772501 /nfs/dbraw/zinc/77/25/01/1292772501.db2.gz JPOACUMISJFKPM-UHFFFAOYSA-N -2 0 331.309 3.356 20 5 EGBDRL O=[N+]([O-])c1ccc([O-])c([N-]S(=O)(=O)C2=Cc3ccccc3CC2)c1 ZINC000916566921 1319673579 /nfs/dbraw/zinc/67/35/79/1319673579.db2.gz 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