smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)Cc1cc(Cc2c[nH]c3cc4ccccc4cc3c2=O)cc(C[NH+](CC)CC)c1O ZINC000016678390 520743982 /nfs/dbraw/zinc/74/39/82/520743982.db2.gz OLTBVHWWLADEAZ-UHFFFAOYSA-N 2 1 471.645 5.661 40 10 JKCBMP