smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC[NH+](CCCC)c1ccc(/C=C/c2cc[n+](C)cc2)cc1 ZINC000002545330 563847388 /nfs/dbraw/zinc/84/73/88/563847388.db2.gz QRCQURXDVGWMDR-UHFFFAOYSA-N 2 2 323.504 5.088 50 10 DKCALP