pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.38	IUPAC digitized pKa	0	-1	C[C@H](SCC(=O)O)C(=O)O	C[C@H](SCC(=O)O)C(=O)[O-],C[C@H](SCC(=O)[O-])C(=O)O	mol9417	CC(SCC(=O)O)C(=O)O
3.38000011444092	QSARToolbox	0	-1	C[C@H](SCC(=O)O)C(=O)O	C[C@H](SCC(=O)O)C(=O)[O-],C[C@H](SCC(=O)[O-])C(=O)O	mol9417	CC(SCC(=O)O)C(=O)O
4.45	IUPAC digitized pKa	-1	-2	C[C@H](SCC(=O)O)C(=O)[O-],C[C@H](SCC(=O)[O-])C(=O)O	C[C@H](SCC(=O)[O-])C(=O)[O-]	mol9417	CC(SCC(=O)O)C(=O)O
4.53999996185303	QSARToolbox	-1	-2	C[C@H](SCC(=O)O)C(=O)[O-],C[C@H](SCC(=O)[O-])C(=O)O	C[C@H](SCC(=O)[O-])C(=O)[O-]	mol9417	CC(SCC(=O)O)C(=O)O
4.44999980926514	QSARToolbox	-1	-2	C[C@H](SCC(=O)O)C(=O)[O-],C[C@H](SCC(=O)[O-])C(=O)O	C[C@H](SCC(=O)[O-])C(=O)[O-]	mol9417	CC(SCC(=O)O)C(=O)O