smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1nc([O-])c([N+](=O)[O-])c(=O)[n-]1 15657772 169305375 /nfs/dbraw/zinc/30/53/75/169305375.db2.gz ZEBYRLPUWQNZNY-UHFFFAOYSA-N -2 0 172.100 -1.034 50 5 in-vitro AABARL