pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.34	IUPAC digitized pKa	0	-1	COc1cc(C(=O)O)cc(OC)c1O	COc1cc(C(=O)[O-])cc(OC)c1O	mol10904	COc1cc(C(=O)O)cc(OC)c1O
4.28	IUPAC digitized pKa	0	-1	COc1cc(C(=O)O)cc(OC)c1O	COc1cc(C(=O)[O-])cc(OC)c1O	mol10904	COc1cc(C(=O)O)cc(OC)c1O
4.25	IUPAC digitized pKa	0	-1	COc1cc(C(=O)O)cc(OC)c1O	COc1cc(C(=O)[O-])cc(OC)c1O	mol10904	COc1cc(C(=O)O)cc(OC)c1O
4.32	IUPAC digitized pKa	0	-1	COc1cc(C(=O)O)cc(OC)c1O	COc1cc(C(=O)[O-])cc(OC)c1O	mol10904	COc1cc(C(=O)O)cc(OC)c1O
4.38	IUPAC digitized pKa	0	-1	COc1cc(C(=O)O)cc(OC)c1O	COc1cc(C(=O)[O-])cc(OC)c1O	mol10904	COc1cc(C(=O)O)cc(OC)c1O
4.2	Datawarrior	0	-1	COc1cc(C(=O)O)cc(OC)c1O	COc1cc(C(=O)[O-])cc(OC)c1O	mol10904	COc1cc(C(=O)O)cc(OC)c1O
4.1999998	OCHEM	0	-1	COc1cc(C(=O)O)cc(OC)c1O	COc1cc(C(=O)[O-])cc(OC)c1O	mol10904	COc1cc(C(=O)O)cc(OC)c1O
4.34000015258789	QSARToolbox	0	-1	COc1cc(C(=O)O)cc(OC)c1O	COc1cc(C(=O)[O-])cc(OC)c1O	mol10904	COc1cc(C(=O)O)cc(OC)c1O
4.19999980926514	QSARToolbox	0	-1	COc1cc(C(=O)O)cc(OC)c1O	COc1cc(C(=O)[O-])cc(OC)c1O	mol10904	COc1cc(C(=O)O)cc(OC)c1O
4.27	AttenGpKa training set	0	-1	COc1cc(C(=O)O)cc(OC)c1O	COc1cc(C(=O)[O-])cc(OC)c1O	mol10904	COc1cc(C(=O)O)cc(OC)c1O
9.49	IUPAC digitized pKa	-1	-2	COc1cc(C(=O)[O-])cc(OC)c1O	COc1cc(C(=O)[O-])cc(OC)c1[O-]	mol10904	COc1cc(C(=O)O)cc(OC)c1O
9.48999977111816	QSARToolbox	-1	-2	COc1cc(C(=O)[O-])cc(OC)c1O	COc1cc(C(=O)[O-])cc(OC)c1[O-]	mol10904	COc1cc(C(=O)O)cc(OC)c1O
9.0	AttenGpKa training set	-1	-2	COc1cc(C(=O)[O-])cc(OC)c1O	COc1cc(C(=O)[O-])cc(OC)c1[O-]	mol10904	COc1cc(C(=O)O)cc(OC)c1O