smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-][N+]12CCC[C@@H](O)[C@@H]1[C@H](O)[C@H](O)C2 5134665 717098454 /nfs/dbraw/zinc/09/84/54/717098454.db2.gz WXELLRXNGRTSJY-VARJHODCSA-N 0 0 189.211 -1.440 1 5 AABFRN