smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCCCCCCCCCCC(=O)NCCC[NH2+]CCCC[NH2+]CCCN ZINC000043100590 563118652 /nfs/dbraw/zinc/11/86/52/563118652.db2.gz JSTCRMACFBCMRZ-UHFFFAOYSA-N 2 3 440.761 5.282 10 30 IKEEHP