smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCn1cc[nH+]c1/C(C)=C/CC[NH3+] 86570676 572956129 /nfs/dbraw/zinc/95/61/29/572956129.db2.gz JBKSZELBYHIDSW-BJMVGYQFSA-N 2 2 193.294 2.045 10 10 AECELP