pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.88	IUPAC digitized pKa	0	-1	C[C@@H](CC(=O)O)C(=O)O	C[C@@H](CC(=O)[O-])C(=O)O,C[C@@H](CC(=O)O)C(=O)[O-]	mol9327	CC(CC(=O)O)C(=O)O
4.0	IUPAC digitized pKa	0	-1	C[C@@H](CC(=O)O)C(=O)O	C[C@@H](CC(=O)[O-])C(=O)O,C[C@@H](CC(=O)O)C(=O)[O-]	mol9327	CC(CC(=O)O)C(=O)O
3.91000008583069	QSARToolbox	0	-1	C[C@@H](CC(=O)O)C(=O)O	C[C@@H](CC(=O)[O-])C(=O)O,C[C@@H](CC(=O)O)C(=O)[O-]	mol9327	CC(CC(=O)O)C(=O)O
4.13000011444092	QSARToolbox	0	-1	C[C@@H](CC(=O)O)C(=O)O	C[C@@H](CC(=O)[O-])C(=O)O,C[C@@H](CC(=O)O)C(=O)[O-]	mol9327	CC(CC(=O)O)C(=O)O
5.35	IUPAC digitized pKa	-1	-2	C[C@@H](CC(=O)[O-])C(=O)O,C[C@@H](CC(=O)O)C(=O)[O-]	C[C@@H](CC(=O)[O-])C(=O)[O-]	mol9327	CC(CC(=O)O)C(=O)O
5.79	IUPAC digitized pKa	-1	-2	C[C@@H](CC(=O)[O-])C(=O)O,C[C@@H](CC(=O)O)C(=O)[O-]	C[C@@H](CC(=O)[O-])C(=O)[O-]	mol9327	CC(CC(=O)O)C(=O)O
5.6399998664856	QSARToolbox	-1	-2	C[C@@H](CC(=O)[O-])C(=O)O,C[C@@H](CC(=O)O)C(=O)[O-]	C[C@@H](CC(=O)[O-])C(=O)[O-]	mol9327	CC(CC(=O)O)C(=O)O