smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N[N+]1(CC(=O)N/N=C/c2ccc([N+](=O)[O-])o2)CCOCC1 ZINC000003603998 717095188 /nfs/dbraw/zinc/09/51/88/717095188.db2.gz KNUGGBMCHKQQCX-NTUHNPAUSA-O 1 1 298.279 -0.641 10 50 CBGEMO