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@@H+](CCCNC(=O)c1cccn2c(=O)c3ccccc3nc12)Cc1ccccc1 ZINC000002957265 568829890 /nfs/dbraw/zinc/82/98/90/568829890.db2.gz QPXPDIZHRCFUJC-UHFFFAOYSA-N 1 1 400.482 3.100 10 5 HGBEMO