pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.61	IUPAC digitized pKa	0	-1	COc1cc(/C=C/C(=O)O)ccc1O	COc1cc(/C=C/C(=O)[O-])ccc1O	mol11206	COc1cc(/C=C/C(=O)O)ccc1O
4.58	IUPAC digitized pKa	0	-1	COc1cc(/C=C/C(=O)O)ccc1O	COc1cc(/C=C/C(=O)[O-])ccc1O	mol11206	COc1cc(/C=C/C(=O)O)ccc1O
4.57	IUPAC digitized pKa	0	-1	COc1cc(/C=C/C(=O)O)ccc1O	COc1cc(/C=C/C(=O)[O-])ccc1O	mol11206	COc1cc(/C=C/C(=O)O)ccc1O
4.52	IUPAC digitized pKa	0	-1	COc1cc(/C=C/C(=O)O)ccc1O	COc1cc(/C=C/C(=O)[O-])ccc1O	mol11206	COc1cc(/C=C/C(=O)O)ccc1O
4.5	QSARToolbox	0	-1	COc1cc(/C=C/C(=O)O)ccc1O	COc1cc(/C=C/C(=O)[O-])ccc1O	mol11206	COc1cc(/C=C/C(=O)O)ccc1O
4.56	AttenGpKa training set	0	-1	COc1cc(/C=C/C(=O)O)ccc1O	COc1cc(/C=C/C(=O)[O-])ccc1O	mol11206	COc1cc(/C=C/C(=O)O)ccc1O
9.55	IUPAC digitized pKa	-1	-2	COc1cc(/C=C/C(=O)[O-])ccc1O	COc1cc(/C=C/C(=O)[O-])ccc1[O-]	mol11206	COc1cc(/C=C/C(=O)O)ccc1O
9.39	IUPAC digitized pKa	-1	-2	COc1cc(/C=C/C(=O)[O-])ccc1O	COc1cc(/C=C/C(=O)[O-])ccc1[O-]	mol11206	COc1cc(/C=C/C(=O)O)ccc1O
9.25	IUPAC digitized pKa	-1	-2	COc1cc(/C=C/C(=O)[O-])ccc1O	COc1cc(/C=C/C(=O)[O-])ccc1[O-]	mol11206	COc1cc(/C=C/C(=O)O)ccc1O
8.92000007629395	QSARToolbox	-1	-2	COc1cc(/C=C/C(=O)[O-])ccc1O	COc1cc(/C=C/C(=O)[O-])ccc1[O-]	mol11206	COc1cc(/C=C/C(=O)O)ccc1O
8.65	AttenGpKa training set	-1	-2	COc1cc(/C=C/C(=O)[O-])ccc1O	COc1cc(/C=C/C(=O)[O-])ccc1[O-]	mol11206	COc1cc(/C=C/C(=O)O)ccc1O