smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)C[N+](C)(C)C ZINC000096068404 717140761 /nfs/dbraw/zinc/14/07/61/717140761.db2.gz BBRISSLDTUHWKG-PVMHLSDZSA-O -3 0 911.735 -1.878 10 5 in-vivo KABERL