smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CC)c1ccc(C=[NH+]Nc2ccc3ccccc3c2)cc1 ZINC000005250236 181221631 /nfs/dbraw/zinc/22/16/31/181221631.db2.gz KVLRJTMCGCNSIX-CJLVFECKSA-N 1 1 317.436 5.132 10 30 DKEEMO