pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.41	IUPAC digitized pKa	0	-1	COc1cc(CC(=O)O)ccc1O	COc1cc(CC(=O)[O-])ccc1O	mol752	COc1cc(CC(=O)O)ccc1O
4.40999984741211	QSARToolbox	0	-1	COc1cc(CC(=O)O)ccc1O	COc1cc(CC(=O)[O-])ccc1O	mol752	COc1cc(CC(=O)O)ccc1O
1.52999997138977	QSARToolbox	0	-1	COc1cc(CC(=O)O)ccc1O	COc1cc(CC(=O)[O-])ccc1O	mol752	COc1cc(CC(=O)O)ccc1O
4.42	AttenGpKa training set	0	-1	COc1cc(CC(=O)O)ccc1O	COc1cc(CC(=O)[O-])ccc1O	mol752	COc1cc(CC(=O)O)ccc1O
10.53	IUPAC digitized pKa	-1	-2	COc1cc(CC(=O)[O-])ccc1O	COc1cc(CC(=O)[O-])ccc1[O-]	mol752	COc1cc(CC(=O)O)ccc1O
9.87	AttenGpKa training set	-1	-2	COc1cc(CC(=O)[O-])ccc1O	COc1cc(CC(=O)[O-])ccc1[O-]	mol752	COc1cc(CC(=O)O)ccc1O