smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(NC(=O)/C(NNC(=O)C[N+](C)(C)C)=C2/N=c3ccccc3=NC2=O)cc1 ZINC000038167907 717126069 /nfs/dbraw/zinc/12/60/69/717126069.db2.gz UIQUMZQHLXMEIJ-UHFFFAOYSA-O 1 0 421.481 -0.048 1 50 HBGFRO