pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.382	IUPAC digitized pKa	0	-1	CC(C)(C)c1ccc(C(=O)O)cc1	CC(C)(C)c1ccc(C(=O)[O-])cc1	mol5599	CC(C)(C)c1ccc(C(=O)O)cc1
4.46	IUPAC digitized pKa	0	-1	CC(C)(C)c1ccc(C(=O)O)cc1	CC(C)(C)c1ccc(C(=O)[O-])cc1	mol5599	CC(C)(C)c1ccc(C(=O)O)cc1
4.433	IUPAC digitized pKa	0	-1	CC(C)(C)c1ccc(C(=O)O)cc1	CC(C)(C)c1ccc(C(=O)[O-])cc1	mol5599	CC(C)(C)c1ccc(C(=O)O)cc1
4.356	IUPAC digitized pKa	0	-1	CC(C)(C)c1ccc(C(=O)O)cc1	CC(C)(C)c1ccc(C(=O)[O-])cc1	mol5599	CC(C)(C)c1ccc(C(=O)O)cc1
4.32	IUPAC digitized pKa	0	-1	CC(C)(C)c1ccc(C(=O)O)cc1	CC(C)(C)c1ccc(C(=O)[O-])cc1	mol5599	CC(C)(C)c1ccc(C(=O)O)cc1
4.287	IUPAC digitized pKa	0	-1	CC(C)(C)c1ccc(C(=O)O)cc1	CC(C)(C)c1ccc(C(=O)[O-])cc1	mol5599	CC(C)(C)c1ccc(C(=O)O)cc1
4.36	Datawarrior	0	-1	CC(C)(C)c1ccc(C(=O)O)cc1	CC(C)(C)c1ccc(C(=O)[O-])cc1	mol5599	CC(C)(C)c1ccc(C(=O)O)cc1
4.4	Organic Oxygen Acids and Nitrogen Bases	0	-1	CC(C)(C)c1ccc(C(=O)O)cc1	CC(C)(C)c1ccc(C(=O)[O-])cc1	mol5599	CC(C)(C)c1ccc(C(=O)O)cc1
4.39	OCHEM	0	-1	CC(C)(C)c1ccc(C(=O)O)cc1	CC(C)(C)c1ccc(C(=O)[O-])cc1	mol5599	CC(C)(C)c1ccc(C(=O)O)cc1
4.3600001	OCHEM	0	-1	CC(C)(C)c1ccc(C(=O)O)cc1	CC(C)(C)c1ccc(C(=O)[O-])cc1	mol5599	CC(C)(C)c1ccc(C(=O)O)cc1
4.38000011444092	QSARToolbox	0	-1	CC(C)(C)c1ccc(C(=O)O)cc1	CC(C)(C)c1ccc(C(=O)[O-])cc1	mol5599	CC(C)(C)c1ccc(C(=O)O)cc1
4.40000009536743	QSARToolbox	0	-1	CC(C)(C)c1ccc(C(=O)O)cc1	CC(C)(C)c1ccc(C(=O)[O-])cc1	mol5599	CC(C)(C)c1ccc(C(=O)O)cc1
4.3600001335144	QSARToolbox	0	-1	CC(C)(C)c1ccc(C(=O)O)cc1	CC(C)(C)c1ccc(C(=O)[O-])cc1	mol5599	CC(C)(C)c1ccc(C(=O)O)cc1