smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)C(=O)C[N+]#N 82053054 537875599 /nfs/dbraw/zinc/87/55/99/537875599.db2.gz JFADAFQNHSDFKQ-UHFFFAOYSA-N 1 1 142.114 -0.581 50 10 ABCAMO