pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.47	IUPAC digitized pKa	0	-1	O=C(O)CC(CC(=O)O)C(=O)O	O=C(O)CC(CC(=O)O)C(=O)[O-],O=C([O-])CC(CC(=O)O)C(=O)O	mol9569	O=C(O)CC(CC(=O)O)C(=O)O
3.67	AttenGpKa training set	0	-1	O=C(O)CC(CC(=O)O)C(=O)O	O=C(O)CC(CC(=O)O)C(=O)[O-],O=C([O-])CC(CC(=O)O)C(=O)O	mol9569	O=C(O)CC(CC(=O)O)C(=O)O
4.54	IUPAC digitized pKa	-1	-2	O=C(O)CC(CC(=O)O)C(=O)[O-],O=C([O-])CC(CC(=O)O)C(=O)O	O=C([O-])CC(CC(=O)O)C(=O)[O-],O=C([O-])CC(CC(=O)[O-])C(=O)O	mol9569	O=C(O)CC(CC(=O)O)C(=O)O
5.89	IUPAC digitized pKa	-2	-3	O=C([O-])CC(CC(=O)O)C(=O)[O-],O=C([O-])CC(CC(=O)[O-])C(=O)O	O=C([O-])CC(CC(=O)[O-])C(=O)[O-]	mol9569	O=C(O)CC(CC(=O)O)C(=O)O
4.87	AttenGpKa training set	-2	-3	O=C([O-])CC(CC(=O)O)C(=O)[O-],O=C([O-])CC(CC(=O)[O-])C(=O)O	O=C([O-])CC(CC(=O)[O-])C(=O)[O-]	mol9569	O=C(O)CC(CC(=O)O)C(=O)O
6.38	AttenGpKa training set	-2	-3	O=C([O-])CC(CC(=O)O)C(=O)[O-],O=C([O-])CC(CC(=O)[O-])C(=O)O	O=C([O-])CC(CC(=O)[O-])C(=O)[O-]	mol9569	O=C(O)CC(CC(=O)O)C(=O)O