smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(S(=O)(=O)N2CCN(Cc3c([O-])c(CN4CCOCC4)coc3=O)CC2)cc1 ZINC000218562247 569883452 /nfs/dbraw/zinc/88/34/52/569883452.db2.gz JVHJLMYLRZJIAG-UHFFFAOYSA-N -1 1 479.555 0.693 50 70 JCIAMM