smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1c2c(O)ccc(O)c2C(=O)c2c(NCC[NH+]3CCCC3)ccc(NCCN3CCCC3)c21 ZINC000031425374 563108015 /nfs/dbraw/zinc/10/80/15/563108015.db2.gz KHPLFNDNOYWFSO-UHFFFAOYSA-N 1 1 464.566 2.889 10 10 JFCEMO