smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c(C(=O)C=C(NNC(=O)C[N+](C)(C)C)C(=O)Nc2ccc(Cl)cc2)[n+]([O-])c2ccccc2[n+]1[O-] ZINC000017194876 717112331 /nfs/dbraw/zinc/11/23/31/717112331.db2.gz JYQDOWHAACLCKE-UHFFFAOYSA-O 1 0 513.962 1.458 1 50 KDGFRO