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)CCC[NH2+]C1CCCCCCCCCCC1 ZINC000021018585 171290147 /nfs/dbraw/zinc/29/01/47/171290147.db2.gz XFHZCUMSIITVEV-UHFFFAOYSA-N 1 3 296.543 4.981 10 0 CJAEHO