pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.81	AttenGpKa training set	0	-1	CC(=O)N[C@@H](CSc1ccc(Br)cc1)C(=O)O	CC(=O)N[C@@H](CSc1ccc(Br)cc1)C(=O)[O-]	mol23686	CC(=O)NC(CSc1ccc(Br)cc1)C(=O)O