pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.847	IUPAC digitized pKa	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
2.8	IUPAC digitized pKa	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
2.61	IUPAC digitized pKa	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
2.87	IUPAC digitized pKa	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
2.3	IUPAC digitized pKa	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
3.37	IUPAC digitized pKa	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
3.3	IUPAC digitized pKa	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
2.882	IUPAC digitized pKa	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
2.869	IUPAC digitized pKa	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
2.857	IUPAC digitized pKa	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
2.851	IUPAC digitized pKa	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
2.849	IUPAC digitized pKa	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
2.855	IUPAC digitized pKa	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
2.863	IUPAC digitized pKa	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
2.876	IUPAC digitized pKa	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
2.881	IUPAC digitized pKa	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
2.867	IUPAC digitized pKa	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
2.856	IUPAC digitized pKa	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
2.862	IUPAC digitized pKa	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
2.875	IUPAC digitized pKa	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
2.85	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
2.83	OCHEM	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
3.14	OCHEM	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
2.84999990463257	QSARToolbox	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
2.85999989509583	QSARToolbox	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
3.08999991416931	QSARToolbox	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
3.22000002861023	QSARToolbox	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
3.35999989509583	QSARToolbox	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
2.83999991416931	QSARToolbox	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
2.82999992370605	QSARToolbox	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
2.96000003814697	QSARToolbox	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
2.8975	AttenGpKa training set	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
5.696	IUPAC digitized pKa	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.6	IUPAC digitized pKa	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.27	IUPAC digitized pKa	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.7	IUPAC digitized pKa	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.69	IUPAC digitized pKa	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
6.12	IUPAC digitized pKa	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.663	IUPAC digitized pKa	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.666	IUPAC digitized pKa	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.673	IUPAC digitized pKa	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.683	IUPAC digitized pKa	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.71	IUPAC digitized pKa	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.729	IUPAC digitized pKa	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.751	IUPAC digitized pKa	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.774	IUPAC digitized pKa	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.664	IUPAC digitized pKa	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.711	IUPAC digitized pKa	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.73	IUPAC digitized pKa	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.752	IUPAC digitized pKa	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.775	IUPAC digitized pKa	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.66	OCHEM	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.4	OCHEM	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.69999980926514	QSARToolbox	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.67000007629395	QSARToolbox	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
3.50999999046326	QSARToolbox	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.71999979019165	QSARToolbox	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.48000001907349	QSARToolbox	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.69000005722046	QSARToolbox	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.67999982833862	QSARToolbox	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.71000003814697	QSARToolbox	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.19999980926514	QSARToolbox	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.5275	AttenGpKa training set	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O