smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCOC(=O)[C@H](N)CCCNC(=[NH2+])NS(=O)(=O)c1c(C)c2c(c(C)c1C)OC(C)(C)C2 ZINC000071788302 569698354 /nfs/dbraw/zinc/69/83/54/569698354.db2.gz RDIMZLDDSDOOBZ-QGZVFWFLSA-N 1 1 466.604 1.965 10 30 JDEEMO