smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc(C)c1Nc1ncc(C2=CCC(CN3CC[NH+](C)CC3)=[S+]2)n2cncc12 ZINC000028639683 581093070 /nfs/dbraw/zinc/09/30/70/581093070.db2.gz AYAKAMXVVSOMGA-UHFFFAOYSA-N 2 1 433.605 3.337 1 30 IGEFMP