smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN1c2ccccc2SC1=Cc1cc(C)[n+](CCCn2cc[nH+]c2)c(C)c1 ZINC000012523750 570829857 /nfs/dbraw/zinc/82/98/57/570829857.db2.gz JQLFLAVANIHEQG-UHFFFAOYSA-N 2 2 391.564 5.002 50 10 GKCALP