smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](Cl)[C@@]1(O)C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3(C)CC[C@@H](OC1=O)[C@]23O ZINC000238755539 717162709 /nfs/dbraw/zinc/16/27/09/717162709.db2.gz XYDBXANJRPDAES-OPWAKSKDSA-N 1 0 418.894 0.070 1 50 HCGFRO