pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.74	IUPAC digitized pKa	0	-1	CC(C)(SCC(=O)O)C(=O)O	CC(C)(SCC(=O)[O-])C(=O)O,CC(C)(SCC(=O)O)C(=O)[O-]	mol9791	CC(C)(SCC(=O)O)C(=O)O
3.49000000953674	QSARToolbox	0	-1	CC(C)(SCC(=O)O)C(=O)O	CC(C)(SCC(=O)[O-])C(=O)O,CC(C)(SCC(=O)O)C(=O)[O-]	mol9791	CC(C)(SCC(=O)O)C(=O)O
3.48000001907349	QSARToolbox	0	-1	CC(C)(SCC(=O)O)C(=O)O	CC(C)(SCC(=O)[O-])C(=O)O,CC(C)(SCC(=O)O)C(=O)[O-]	mol9791	CC(C)(SCC(=O)O)C(=O)O
4.3	IUPAC digitized pKa	-1	-2	CC(C)(SCC(=O)[O-])C(=O)O,CC(C)(SCC(=O)O)C(=O)[O-]	CC(C)(SCC(=O)[O-])C(=O)[O-]	mol9791	CC(C)(SCC(=O)O)C(=O)O
4.69999980926514	QSARToolbox	-1	-2	CC(C)(SCC(=O)[O-])C(=O)O,CC(C)(SCC(=O)O)C(=O)[O-]	CC(C)(SCC(=O)[O-])C(=O)[O-]	mol9791	CC(C)(SCC(=O)O)C(=O)O