smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CC(=O)N3CCN(c4cccc[nH+]4)CC3)[C@H](O)[C@@H]2O)cc1 ZINC000012603822 195048822 /nfs/dbraw/zinc/04/88/22/195048822.db2.gz QBTDKFBGPWKSRF-JFSTXAPLSA-N 1 2 490.582 -0.104 10 0 biogenic JBAELO