smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name BrCC[N+]12CC[N+](CCBr)(CC1)C2 ZINC000019319544 717112923 /nfs/dbraw/zinc/11/29/23/717112923.db2.gz KSAKJWPVMDTAJE-UHFFFAOYSA-N 2 0 314.065 1.395 40 50 DDGBRP