pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.496	IUPAC digitized pKa	0	-1	COc1ccc(C(=O)O)cc1	COc1ccc(C(=O)[O-])cc1	mol5620	COc1ccc(C(=O)O)cc1
4.511	IUPAC digitized pKa	0	-1	COc1ccc(C(=O)O)cc1	COc1ccc(C(=O)[O-])cc1	mol5620	COc1ccc(C(=O)O)cc1
4.45	Datawarrior	0	-1	COc1ccc(C(=O)O)cc1	COc1ccc(C(=O)[O-])cc1	mol5620	COc1ccc(C(=O)O)cc1
4.47	Organic Oxygen Acids and Nitrogen Bases	0	-1	COc1ccc(C(=O)O)cc1	COc1ccc(C(=O)[O-])cc1	mol5620	COc1ccc(C(=O)O)cc1
4.49	OCHEM	0	-1	COc1ccc(C(=O)O)cc1	COc1ccc(C(=O)[O-])cc1	mol5620	COc1ccc(C(=O)O)cc1
4.4499998	OCHEM	0	-1	COc1ccc(C(=O)O)cc1	COc1ccc(C(=O)[O-])cc1	mol5620	COc1ccc(C(=O)O)cc1
4.505	OCHEM	0	-1	COc1ccc(C(=O)O)cc1	COc1ccc(C(=O)[O-])cc1	mol5620	COc1ccc(C(=O)O)cc1
4.46999979019165	QSARToolbox	0	-1	COc1ccc(C(=O)O)cc1	COc1ccc(C(=O)[O-])cc1	mol5620	COc1ccc(C(=O)O)cc1
4.5	QSARToolbox	0	-1	COc1ccc(C(=O)O)cc1	COc1ccc(C(=O)[O-])cc1	mol5620	COc1ccc(C(=O)O)cc1
4.40999984741211	QSARToolbox	0	-1	COc1ccc(C(=O)O)cc1	COc1ccc(C(=O)[O-])cc1	mol5620	COc1ccc(C(=O)O)cc1
4.55000019073486	QSARToolbox	0	-1	COc1ccc(C(=O)O)cc1	COc1ccc(C(=O)[O-])cc1	mol5620	COc1ccc(C(=O)O)cc1
4.48000001907349	QSARToolbox	0	-1	COc1ccc(C(=O)O)cc1	COc1ccc(C(=O)[O-])cc1	mol5620	COc1ccc(C(=O)O)cc1
4.51999998092651	QSARToolbox	0	-1	COc1ccc(C(=O)O)cc1	COc1ccc(C(=O)[O-])cc1	mol5620	COc1ccc(C(=O)O)cc1
4.26999998092651	QSARToolbox	0	-1	COc1ccc(C(=O)O)cc1	COc1ccc(C(=O)[O-])cc1	mol5620	COc1ccc(C(=O)O)cc1
4.48999977111816	QSARToolbox	0	-1	COc1ccc(C(=O)O)cc1	COc1ccc(C(=O)[O-])cc1	mol5620	COc1ccc(C(=O)O)cc1
4.51000022888184	QSARToolbox	0	-1	COc1ccc(C(=O)O)cc1	COc1ccc(C(=O)[O-])cc1	mol5620	COc1ccc(C(=O)O)cc1