pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.56	IUPAC digitized pKa	0	-1	O=C(O)[C@H]1C[C@H]1C(=O)O	O=C(O)[C@H]1C[C@H]1C(=O)[O-]	mol9315	O=C(O)[C@H]1C[C@H]1C(=O)O
3.32999992370605	QSARToolbox	0	-1	O=C(O)[C@H]1C[C@H]1C(=O)O	O=C(O)[C@H]1C[C@H]1C(=O)[O-]	mol9315	O=C(O)[C@H]1C[C@H]1C(=O)O
3.445	AttenGpKa training set	0	-1	O=C(O)[C@H]1C[C@H]1C(=O)O	O=C(O)[C@H]1C[C@H]1C(=O)[O-]	mol9315	O=C(O)[C@H]1C[C@H]1C(=O)O
6.65	IUPAC digitized pKa	-1	-2	O=C(O)[C@H]1C[C@H]1C(=O)[O-]	O=C([O-])[C@H]1C[C@H]1C(=O)[O-]	mol9315	O=C(O)[C@H]1C[C@H]1C(=O)O
6.46999979019165	QSARToolbox	-1	-2	O=C(O)[C@H]1C[C@H]1C(=O)[O-]	O=C([O-])[C@H]1C[C@H]1C(=O)[O-]	mol9315	O=C(O)[C@H]1C[C@H]1C(=O)O
6.56	AttenGpKa training set	-1	-2	O=C(O)[C@H]1C[C@H]1C(=O)[O-]	O=C([O-])[C@H]1C[C@H]1C(=O)[O-]	mol9315	O=C(O)[C@H]1C[C@H]1C(=O)O