pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.446	IUPAC digitized pKa	0	-1	Cc1cc(C)c(C(=O)O)c(C)c1	Cc1cc(C)c(C(=O)[O-])c(C)c1	mol5626	Cc1cc(C)c(C(=O)O)c(C)c1
3.55	IUPAC digitized pKa	0	-1	Cc1cc(C)c(C(=O)O)c(C)c1	Cc1cc(C)c(C(=O)[O-])c(C)c1	mol5626	Cc1cc(C)c(C(=O)O)c(C)c1
3.325	IUPAC digitized pKa	0	-1	Cc1cc(C)c(C(=O)O)c(C)c1	Cc1cc(C)c(C(=O)[O-])c(C)c1	mol5626	Cc1cc(C)c(C(=O)O)c(C)c1
3.394	IUPAC digitized pKa	0	-1	Cc1cc(C)c(C(=O)O)c(C)c1	Cc1cc(C)c(C(=O)[O-])c(C)c1	mol5626	Cc1cc(C)c(C(=O)O)c(C)c1
3.502	IUPAC digitized pKa	0	-1	Cc1cc(C)c(C(=O)O)c(C)c1	Cc1cc(C)c(C(=O)[O-])c(C)c1	mol5626	Cc1cc(C)c(C(=O)O)c(C)c1
3.539	IUPAC digitized pKa	0	-1	Cc1cc(C)c(C(=O)O)c(C)c1	Cc1cc(C)c(C(=O)[O-])c(C)c1	mol5626	Cc1cc(C)c(C(=O)O)c(C)c1
3.579	IUPAC digitized pKa	0	-1	Cc1cc(C)c(C(=O)O)c(C)c1	Cc1cc(C)c(C(=O)[O-])c(C)c1	mol5626	Cc1cc(C)c(C(=O)O)c(C)c1
3.45	Organic Oxygen Acids and Nitrogen Bases	0	-1	Cc1cc(C)c(C(=O)O)c(C)c1	Cc1cc(C)c(C(=O)[O-])c(C)c1	mol5626	Cc1cc(C)c(C(=O)O)c(C)c1
3.498	OCHEM	0	-1	Cc1cc(C)c(C(=O)O)c(C)c1	Cc1cc(C)c(C(=O)[O-])c(C)c1	mol5626	Cc1cc(C)c(C(=O)O)c(C)c1
3.09999990463257	QSARToolbox	0	-1	Cc1cc(C)c(C(=O)O)c(C)c1	Cc1cc(C)c(C(=O)[O-])c(C)c1	mol5626	Cc1cc(C)c(C(=O)O)c(C)c1
3.4300000667572	QSARToolbox	0	-1	Cc1cc(C)c(C(=O)O)c(C)c1	Cc1cc(C)c(C(=O)[O-])c(C)c1	mol5626	Cc1cc(C)c(C(=O)O)c(C)c1
3.54999995231628	QSARToolbox	0	-1	Cc1cc(C)c(C(=O)O)c(C)c1	Cc1cc(C)c(C(=O)[O-])c(C)c1	mol5626	Cc1cc(C)c(C(=O)O)c(C)c1
3.476666667	AttenGpKa training set	0	-1	Cc1cc(C)c(C(=O)O)c(C)c1	Cc1cc(C)c(C(=O)[O-])c(C)c1	mol5626	Cc1cc(C)c(C(=O)O)c(C)c1