smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1cnc(N2CCc3ncnc(N4CC[NH+](C)CC4)c3CC2)c(S(=O)(=O)F)c1 ZINC001165003296 722240288 /nfs/dbraw/zinc/24/02/88/722240288.db2.gz JIYDSVVMNUDDIL-UHFFFAOYSA-N 1 1 464.523 0.673 20 70 JCIDMO