smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1c2ccccc2C(=O)c2c(NCCN3CC[NH2+]CC3)ccc(NCCN3CC[NH2+]CC3)c21 ZINC000022594806 563017225 /nfs/dbraw/zinc/01/72/25/563017225.db2.gz GGRDZSKWRZUPBU-UHFFFAOYSA-N 2 0 462.598 1.096 10 10 JDCERP