pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.83	IUPAC digitized pKa	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
3.76	Datawarrior	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
3.86	Organic Oxygen Acids and Nitrogen Bases	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
3.79	Organic Oxygen Acids and Nitrogen Bases	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
3.85999989509583	QSARToolbox	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
3.83999991416931	QSARToolbox	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
3.78999996185303	QSARToolbox	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
3.89000010490417	QSARToolbox	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
3.52999997138977	QSARToolbox	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
3.5699999332428	QSARToolbox	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
3.71000003814697	QSARToolbox	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
3.90000009536743	QSARToolbox	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
3.51999998092651	QSARToolbox	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
3.8199999332428	QSARToolbox	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
3.88000011444092	QSARToolbox	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
3.80999994277954	QSARToolbox	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
3.97000002861023	QSARToolbox	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
3.72000002861023	QSARToolbox	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
3.86999988555908	QSARToolbox	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
4.3600001335144	QSARToolbox	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
10.8999996185303	QSARToolbox	-1	-2	C[C@@H](O)C(=O)[O-]	C[C-]([O-])C(=O)O,C[C-](O)C(=O)[O-],C[C@@H]([O-])C(=O)[O-]	mol8987	CC(O)C(=O)O
14.3900003433228	QSARToolbox	-1	-2	C[C@@H](O)C(=O)[O-]	C[C-]([O-])C(=O)O,C[C-](O)C(=O)[O-],C[C@@H]([O-])C(=O)[O-]	mol8987	CC(O)C(=O)O
11.1199998855591	QSARToolbox	-1	-2	C[C@@H](O)C(=O)[O-]	C[C-]([O-])C(=O)O,C[C-](O)C(=O)[O-],C[C@@H]([O-])C(=O)[O-]	mol8987	CC(O)C(=O)O
14.39	AttenGpKa training set	-1	-2	C[C@@H](O)C(=O)[O-]	C[C-]([O-])C(=O)O,C[C-](O)C(=O)[O-],C[C@@H]([O-])C(=O)[O-]	mol8987	CC(O)C(=O)O