smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c(C(=O)[O-])c([N+](=O)[O-])[nH]c1=O 108299280 573745505 /nfs/dbraw/zinc/74/55/05/573745505.db2.gz RWQNQSCYQPFRGO-UHFFFAOYSA-N -1 2 187.111 -0.680 10 5 ABBELM CO[C@H]1C[C@H]([N+](=O)[O-])[C@@H](C(=O)[O-])O1 687728158 571904477 /nfs/dbraw/zinc/90/44/77/571904477.db2.gz NNKGSCFUGUTJBN-LMVFSUKVSA-N -1 2 191.139 -0.522 10 5 ABBELM CO[C@@H]1C[C@H]([N+](=O)[O-])[C@@H](C(=O)[O-])O1 687808327 571922907 /nfs/dbraw/zinc/92/29/07/571922907.db2.gz NNKGSCFUGUTJBN-YUPRTTJUSA-N -1 2 191.139 -0.522 10 5 ABBELM