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([O-])c1[nH]c(=O)[n-]c(=O)c1[N+](=O)[O-] ZINC000004261830 372186077 /nfs/dbraw/zinc/18/60/77/372186077.db2.gz OPGJGRWULGFTOS-UHFFFAOYSA-N -2 0 201.094 -1.330 50 5 in-vitro BABARL