smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(OS(=O)(=O)C(F)(F)F)cc2c1CN(Cc1ccccc1)C(C)(C)C2 ZINC000049877817 563140504 /nfs/dbraw/zinc/14/05/04/563140504.db2.gz RUGNGEVRDNMXDL-UHFFFAOYSA-N 0 1 429.460 4.261 1 70 IIIFMN