pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.82	OCHEM	0	-1	[NH3+][C@@H](C(=O)[O-])[C@H](O)C(F)(F)F	N[C@@H](C(=O)[O-])[C@H](O)C(F)(F)F	mol33033	NC(C(=O)O)C(O)C(F)(F)F
7.82200002670288	QSARToolbox	0	-1	[NH3+][C@@H](C(=O)[O-])[C@H](O)C(F)(F)F	N[C@@H](C(=O)[O-])[C@H](O)C(F)(F)F	mol33033	NC(C(=O)O)C(O)C(F)(F)F
1.554	OCHEM	1	0	[NH3+][C@@H](C(=O)O)[C@H](O)C(F)(F)F	[NH3+][C@@H](C(=O)[O-])[C@H](O)C(F)(F)F	mol33033	NC(C(=O)O)C(O)C(F)(F)F
1.54999995231628	QSARToolbox	1	0	[NH3+][C@@H](C(=O)O)[C@H](O)C(F)(F)F	[NH3+][C@@H](C(=O)[O-])[C@H](O)C(F)(F)F	mol33033	NC(C(=O)O)C(O)C(F)(F)F
1.55400002002716	QSARToolbox	1	0	[NH3+][C@@H](C(=O)O)[C@H](O)C(F)(F)F	[NH3+][C@@H](C(=O)[O-])[C@H](O)C(F)(F)F	mol33033	NC(C(=O)O)C(O)C(F)(F)F