pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.001	IUPAC digitized pKa	0	-1	Cc1ccc(C)c(C(=O)O)c1	Cc1ccc(C)c(C(=O)[O-])c1	mol10866	Cc1ccc(C)c(C(=O)O)c1
4.04	IUPAC digitized pKa	0	-1	Cc1ccc(C)c(C(=O)O)c1	Cc1ccc(C)c(C(=O)[O-])c1	mol10866	Cc1ccc(C)c(C(=O)O)c1
3.91	IUPAC digitized pKa	0	-1	Cc1ccc(C)c(C(=O)O)c1	Cc1ccc(C)c(C(=O)[O-])c1	mol10866	Cc1ccc(C)c(C(=O)O)c1
3.952	IUPAC digitized pKa	0	-1	Cc1ccc(C)c(C(=O)O)c1	Cc1ccc(C)c(C(=O)[O-])c1	mol10866	Cc1ccc(C)c(C(=O)O)c1
4.016	IUPAC digitized pKa	0	-1	Cc1ccc(C)c(C(=O)O)c1	Cc1ccc(C)c(C(=O)[O-])c1	mol10866	Cc1ccc(C)c(C(=O)O)c1
4.039	IUPAC digitized pKa	0	-1	Cc1ccc(C)c(C(=O)O)c1	Cc1ccc(C)c(C(=O)[O-])c1	mol10866	Cc1ccc(C)c(C(=O)O)c1
4.07	IUPAC digitized pKa	0	-1	Cc1ccc(C)c(C(=O)O)c1	Cc1ccc(C)c(C(=O)[O-])c1	mol10866	Cc1ccc(C)c(C(=O)O)c1
3.97	Datawarrior	0	-1	Cc1ccc(C)c(C(=O)O)c1	Cc1ccc(C)c(C(=O)[O-])c1	mol10866	Cc1ccc(C)c(C(=O)O)c1
3.99	Organic Oxygen Acids and Nitrogen Bases	0	-1	Cc1ccc(C)c(C(=O)O)c1	Cc1ccc(C)c(C(=O)[O-])c1	mol10866	Cc1ccc(C)c(C(=O)O)c1
4.0205	OCHEM	0	-1	Cc1ccc(C)c(C(=O)O)c1	Cc1ccc(C)c(C(=O)[O-])c1	mol10866	Cc1ccc(C)c(C(=O)O)c1
3.98000001907349	QSARToolbox	0	-1	Cc1ccc(C)c(C(=O)O)c1	Cc1ccc(C)c(C(=O)[O-])c1	mol10866	Cc1ccc(C)c(C(=O)O)c1
4.09999990463257	QSARToolbox	0	-1	Cc1ccc(C)c(C(=O)O)c1	Cc1ccc(C)c(C(=O)[O-])c1	mol10866	Cc1ccc(C)c(C(=O)O)c1
4.40000009536743	QSARToolbox	0	-1	Cc1ccc(C)c(C(=O)O)c1	Cc1ccc(C)c(C(=O)[O-])c1	mol10866	Cc1ccc(C)c(C(=O)O)c1
3.9825	AttenGpKa training set	0	-1	Cc1ccc(C)c(C(=O)O)c1	Cc1ccc(C)c(C(=O)[O-])c1	mol10866	Cc1ccc(C)c(C(=O)O)c1