pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.86	OCHEM	1	0	COc1ccc2ncc(=O)n(CC[NH+]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](F)C3)c2c1,COc1ccc2ncc(=O)n(CCN3CC[C@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)[C@@H](F)C3)c2c1	COc1ccc2ncc(=O)n(CCN3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](F)C3)c2c1	mol20160	COc1ccc2ncc(=O)n(CCN3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](F)C3)c2c1