pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.38	IUPAC digitized pKa	0	-1	Cc1ccccc1SCC(=O)O	Cc1ccccc1SCC(=O)[O-]	mol11008	Cc1ccccc1SCC(=O)O
3.46	Datawarrior	0	-1	Cc1ccccc1SCC(=O)O	Cc1ccccc1SCC(=O)[O-]	mol11008	Cc1ccccc1SCC(=O)O
3.54999995231628	QSARToolbox	0	-1	Cc1ccccc1SCC(=O)O	Cc1ccccc1SCC(=O)[O-]	mol11008	Cc1ccccc1SCC(=O)O
3.38000011444092	QSARToolbox	0	-1	Cc1ccccc1SCC(=O)O	Cc1ccccc1SCC(=O)[O-]	mol11008	Cc1ccccc1SCC(=O)O
3.493333333	AttenGpKa training set	0	-1	Cc1ccccc1SCC(=O)O	Cc1ccccc1SCC(=O)[O-]	mol11008	Cc1ccccc1SCC(=O)O