smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COS(=O)(=O)[O-])c2cc1C ZINC000013513101 555484318 /nfs/dbraw/zinc/48/43/18/555484318.db2.gz RUUGCTAFWMEMDH-SCRDCRAPSA-N -1 2 456.433 -1.896 40 5 JABBLM