pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.51	IUPAC digitized pKa	0	-1	COc1cc(C(=O)O)ccc1O	COc1cc(C(=O)[O-])ccc1O	mol1783	COc1cc(C(=O)O)ccc1O
4.47	IUPAC digitized pKa	0	-1	COc1cc(C(=O)O)ccc1O	COc1cc(C(=O)[O-])ccc1O	mol1783	COc1cc(C(=O)O)ccc1O
4.43	IUPAC digitized pKa	0	-1	COc1cc(C(=O)O)ccc1O	COc1cc(C(=O)[O-])ccc1O	mol1783	COc1cc(C(=O)O)ccc1O
4.39	IUPAC digitized pKa	0	-1	COc1cc(C(=O)O)ccc1O	COc1cc(C(=O)[O-])ccc1O	mol1783	COc1cc(C(=O)O)ccc1O
4.44	IUPAC digitized pKa	0	-1	COc1cc(C(=O)O)ccc1O	COc1cc(C(=O)[O-])ccc1O	mol1783	COc1cc(C(=O)O)ccc1O
4.48	IUPAC digitized pKa	0	-1	COc1cc(C(=O)O)ccc1O	COc1cc(C(=O)[O-])ccc1O	mol1783	COc1cc(C(=O)O)ccc1O
4.36	OCHEM	0	-1	COc1cc(C(=O)O)ccc1O	COc1cc(C(=O)[O-])ccc1O	mol1783	COc1cc(C(=O)O)ccc1O
4.355	OCHEM	0	-1	COc1cc(C(=O)O)ccc1O	COc1cc(C(=O)[O-])ccc1O	mol1783	COc1cc(C(=O)O)ccc1O
4.49	OCHEM	0	-1	COc1cc(C(=O)O)ccc1O	COc1cc(C(=O)[O-])ccc1O	mol1783	COc1cc(C(=O)O)ccc1O
4.51000022888184	QSARToolbox	0	-1	COc1cc(C(=O)O)ccc1O	COc1cc(C(=O)[O-])ccc1O	mol1783	COc1cc(C(=O)O)ccc1O
4.30000019073486	QSARToolbox	0	-1	COc1cc(C(=O)O)ccc1O	COc1cc(C(=O)[O-])ccc1O	mol1783	COc1cc(C(=O)O)ccc1O
4.51999998092651	QSARToolbox	0	-1	COc1cc(C(=O)O)ccc1O	COc1cc(C(=O)[O-])ccc1O	mol1783	COc1cc(C(=O)O)ccc1O
4.46999979019165	QSARToolbox	0	-1	COc1cc(C(=O)O)ccc1O	COc1cc(C(=O)[O-])ccc1O	mol1783	COc1cc(C(=O)O)ccc1O
4.41	AttenGpKa training set	0	-1	COc1cc(C(=O)O)ccc1O	COc1cc(C(=O)[O-])ccc1O	mol1783	COc1cc(C(=O)O)ccc1O
9.39	IUPAC digitized pKa	-1	-2	COc1cc(C(=O)[O-])ccc1O	COc1cc(C(=O)[O-])ccc1[O-]	mol1783	COc1cc(C(=O)O)ccc1O
9.4	OCHEM	-1	-2	COc1cc(C(=O)[O-])ccc1O	COc1cc(C(=O)[O-])ccc1[O-]	mol1783	COc1cc(C(=O)O)ccc1O
8.88000011444092	QSARToolbox	-1	-2	COc1cc(C(=O)[O-])ccc1O	COc1cc(C(=O)[O-])ccc1[O-]	mol1783	COc1cc(C(=O)O)ccc1O
9.39000034332275	QSARToolbox	-1	-2	COc1cc(C(=O)[O-])ccc1O	COc1cc(C(=O)[O-])ccc1[O-]	mol1783	COc1cc(C(=O)O)ccc1O
8.96	AttenGpKa training set	-1	-2	COc1cc(C(=O)[O-])ccc1O	COc1cc(C(=O)[O-])ccc1[O-]	mol1783	COc1cc(C(=O)O)ccc1O