smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1c(O)c(C[NH+]2CCSCC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000079194737 569328269 /nfs/dbraw/zinc/32/82/69/569328269.db2.gz ZTUNNYRKNQBCRN-HBPTYVBASA-N 1 2 443.474 -0.652 50 10 biogenic IBCALO