pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.758	IUPAC digitized pKa	0	-1	CC(C)(C)c1ccc(SCC(=O)O)cc1	CC(C)(C)c1ccc(SCC(=O)[O-])cc1	mol789	CC(C)(C)c1ccc(SCC(=O)O)cc1
3.76	Datawarrior	0	-1	CC(C)(C)c1ccc(SCC(=O)O)cc1	CC(C)(C)c1ccc(SCC(=O)[O-])cc1	mol789	CC(C)(C)c1ccc(SCC(=O)O)cc1
5.69999980926514	QSARToolbox	0	-1	CC(C)(C)c1ccc(SCC(=O)O)cc1	CC(C)(C)c1ccc(SCC(=O)[O-])cc1	mol789	CC(C)(C)c1ccc(SCC(=O)O)cc1