pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.54	IUPAC digitized pKa	0	-1	COc1ccc(SCC(=O)O)cc1	COc1ccc(SCC(=O)[O-])cc1	mol11024	COc1ccc(SCC(=O)O)cc1
3.7	IUPAC digitized pKa	0	-1	COc1ccc(SCC(=O)O)cc1	COc1ccc(SCC(=O)[O-])cc1	mol11024	COc1ccc(SCC(=O)O)cc1
3.76999998092651	QSARToolbox	0	-1	COc1ccc(SCC(=O)O)cc1	COc1ccc(SCC(=O)[O-])cc1	mol11024	COc1ccc(SCC(=O)O)cc1
3.53999996185303	QSARToolbox	0	-1	COc1ccc(SCC(=O)O)cc1	COc1ccc(SCC(=O)[O-])cc1	mol11024	COc1ccc(SCC(=O)O)cc1
3.70000004768372	QSARToolbox	0	-1	COc1ccc(SCC(=O)O)cc1	COc1ccc(SCC(=O)[O-])cc1	mol11024	COc1ccc(SCC(=O)O)cc1
3.663666667	AttenGpKa training set	0	-1	COc1ccc(SCC(=O)O)cc1	COc1ccc(SCC(=O)[O-])cc1	mol11024	COc1ccc(SCC(=O)O)cc1