pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.81	IUPAC digitized pKa	0	-1	O=C(O)CSSCC(=O)O	O=C([O-])CSSCC(=O)O	mol9197	O=C(O)CSSCC(=O)O
4.13	IUPAC digitized pKa	0	-1	O=C(O)CSSCC(=O)O	O=C([O-])CSSCC(=O)O	mol9197	O=C(O)CSSCC(=O)O
4.24	IUPAC digitized pKa	0	-1	O=C(O)CSSCC(=O)O	O=C([O-])CSSCC(=O)O	mol9197	O=C(O)CSSCC(=O)O
3.115	OCHEM	0	-1	O=C(O)CSSCC(=O)O	O=C([O-])CSSCC(=O)O	mol9197	O=C(O)CSSCC(=O)O
3.19000005722046	QSARToolbox	0	-1	O=C(O)CSSCC(=O)O	O=C([O-])CSSCC(=O)O	mol9197	O=C(O)CSSCC(=O)O
3.80999994277954	QSARToolbox	0	-1	O=C(O)CSSCC(=O)O	O=C([O-])CSSCC(=O)O	mol9197	O=C(O)CSSCC(=O)O
2.88000011444092	QSARToolbox	0	-1	O=C(O)CSSCC(=O)O	O=C([O-])CSSCC(=O)O	mol9197	O=C(O)CSSCC(=O)O
3.79999995231628	QSARToolbox	0	-1	O=C(O)CSSCC(=O)O	O=C([O-])CSSCC(=O)O	mol9197	O=C(O)CSSCC(=O)O
3.15000009536743	QSARToolbox	0	-1	O=C(O)CSSCC(=O)O	O=C([O-])CSSCC(=O)O	mol9197	O=C(O)CSSCC(=O)O
4.19999980926514	QSARToolbox	0	-1	O=C(O)CSSCC(=O)O	O=C([O-])CSSCC(=O)O	mol9197	O=C(O)CSSCC(=O)O
4.23999977111816	QSARToolbox	0	-1	O=C(O)CSSCC(=O)O	O=C([O-])CSSCC(=O)O	mol9197	O=C(O)CSSCC(=O)O
2.88	AttenGpKa training set	0	-1	O=C(O)CSSCC(=O)O	O=C([O-])CSSCC(=O)O	mol9197	O=C(O)CSSCC(=O)O
2.88	IUPAC digitized pKa	-1	-2	O=C([O-])CSSCC(=O)O	O=C([O-])CSSCC(=O)[O-]	mol9197	O=C(O)CSSCC(=O)O
3.15	IUPAC digitized pKa	-1	-2	O=C([O-])CSSCC(=O)O	O=C([O-])CSSCC(=O)[O-]	mol9197	O=C(O)CSSCC(=O)O