smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N+](C)(C)CCOC(=O)C=Cc1c[nH]c[nH+]1 ZINC000013283631 398088166 /nfs/dbraw/zinc/08/81/66/398088166.db2.gz XDPGNNXEHPAHCJ-UHFFFAOYSA-O 2 2 224.284 0.672 40 5 BCBBLP