pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.15	IUPAC digitized pKa	0	-1	O=C(O)CSCC(=O)O	O=C([O-])CSCC(=O)O	mol9196	O=C(O)CSCC(=O)O
3.24	IUPAC digitized pKa	0	-1	O=C(O)CSCC(=O)O	O=C([O-])CSCC(=O)O	mol9196	O=C(O)CSCC(=O)O
3.26	IUPAC digitized pKa	0	-1	O=C(O)CSCC(=O)O	O=C([O-])CSCC(=O)O	mol9196	O=C(O)CSCC(=O)O
3.32	OCHEM	0	-1	O=C(O)CSCC(=O)O	O=C([O-])CSCC(=O)O	mol9196	O=C(O)CSCC(=O)O
3.57	OCHEM	0	-1	O=C(O)CSCC(=O)O	O=C([O-])CSCC(=O)O	mol9196	O=C(O)CSCC(=O)O
3.15000009536743	QSARToolbox	0	-1	O=C(O)CSCC(=O)O	O=C([O-])CSCC(=O)O	mol9196	O=C(O)CSCC(=O)O
3.25999999046326	QSARToolbox	0	-1	O=C(O)CSCC(=O)O	O=C([O-])CSCC(=O)O	mol9196	O=C(O)CSCC(=O)O
3.29999995231628	QSARToolbox	0	-1	O=C(O)CSCC(=O)O	O=C([O-])CSCC(=O)O	mol9196	O=C(O)CSCC(=O)O
3.24000000953674	QSARToolbox	0	-1	O=C(O)CSCC(=O)O	O=C([O-])CSCC(=O)O	mol9196	O=C(O)CSCC(=O)O
3.233333333	AttenGpKa training set	0	-1	O=C(O)CSCC(=O)O	O=C([O-])CSCC(=O)O	mol9196	O=C(O)CSCC(=O)O
4.13	IUPAC digitized pKa	-1	-2	O=C([O-])CSCC(=O)O	O=C([O-])CSCC(=O)[O-]	mol9196	O=C(O)CSCC(=O)O
4.56	IUPAC digitized pKa	-1	-2	O=C([O-])CSCC(=O)O	O=C([O-])CSCC(=O)[O-]	mol9196	O=C(O)CSCC(=O)O
4.29	IUPAC digitized pKa	-1	-2	O=C([O-])CSCC(=O)O	O=C([O-])CSCC(=O)[O-]	mol9196	O=C(O)CSCC(=O)O
4.28999996185303	QSARToolbox	-1	-2	O=C([O-])CSCC(=O)O	O=C([O-])CSCC(=O)[O-]	mol9196	O=C(O)CSCC(=O)O
4.5	QSARToolbox	-1	-2	O=C([O-])CSCC(=O)O	O=C([O-])CSCC(=O)[O-]	mol9196	O=C(O)CSCC(=O)O
4.46000003814697	QSARToolbox	-1	-2	O=C([O-])CSCC(=O)O	O=C([O-])CSCC(=O)[O-]	mol9196	O=C(O)CSCC(=O)O
4.55999994277954	QSARToolbox	-1	-2	O=C([O-])CSCC(=O)O	O=C([O-])CSCC(=O)[O-]	mol9196	O=C(O)CSCC(=O)O
4.363333333	AttenGpKa training set	-1	-2	O=C([O-])CSCC(=O)O	O=C([O-])CSCC(=O)[O-]	mol9196	O=C(O)CSCC(=O)O