pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.6	IUPAC digitized pKa	0	-1	C[C@@H](SC(C)(C)C(=O)O)C(=O)O	C[C@@H](SC(C)(C)C(=O)O)C(=O)[O-],C[C@@H](SC(C)(C)C(=O)[O-])C(=O)O	mol10248	CC(SC(C)(C)C(=O)O)C(=O)O
3.61999988555908	QSARToolbox	0	-1	C[C@@H](SC(C)(C)C(=O)O)C(=O)O	C[C@@H](SC(C)(C)C(=O)O)C(=O)[O-],C[C@@H](SC(C)(C)C(=O)[O-])C(=O)O	mol10248	CC(SC(C)(C)C(=O)O)C(=O)O
4.31	IUPAC digitized pKa	-1	-2	C[C@@H](SC(C)(C)C(=O)O)C(=O)[O-],C[C@@H](SC(C)(C)C(=O)[O-])C(=O)O	C[C@@H](SC(C)(C)C(=O)[O-])C(=O)[O-]	mol10248	CC(SC(C)(C)C(=O)O)C(=O)O
4.82000017166138	QSARToolbox	-1	-2	C[C@@H](SC(C)(C)C(=O)O)C(=O)[O-],C[C@@H](SC(C)(C)C(=O)[O-])C(=O)O	C[C@@H](SC(C)(C)C(=O)[O-])C(=O)[O-]	mol10248	CC(SC(C)(C)C(=O)O)C(=O)O