pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.19	IUPAC digitized pKa	0	-1	O=C(O)CSCSCC(=O)O	O=C([O-])CSCSCC(=O)O	mol9418	O=C(O)CSCSCC(=O)O
4.08	IUPAC digitized pKa	0	-1	O=C(O)CSCSCC(=O)O	O=C([O-])CSCSCC(=O)O	mol9418	O=C(O)CSCSCC(=O)O
4.04	IUPAC digitized pKa	0	-1	O=C(O)CSCSCC(=O)O	O=C([O-])CSCSCC(=O)O	mol9418	O=C(O)CSCSCC(=O)O
3.305	OCHEM	0	-1	O=C(O)CSCSCC(=O)O	O=C([O-])CSCSCC(=O)O	mol9418	O=C(O)CSCSCC(=O)O
3.30999994277954	QSARToolbox	0	-1	O=C(O)CSCSCC(=O)O	O=C([O-])CSCSCC(=O)O	mol9418	O=C(O)CSCSCC(=O)O
3.26999998092651	QSARToolbox	0	-1	O=C(O)CSCSCC(=O)O	O=C([O-])CSCSCC(=O)O	mol9418	O=C(O)CSCSCC(=O)O
4.34000015258789	QSARToolbox	0	-1	O=C(O)CSCSCC(=O)O	O=C([O-])CSCSCC(=O)O	mol9418	O=C(O)CSCSCC(=O)O
4.34	AttenGpKa training set	0	-1	O=C(O)CSCSCC(=O)O	O=C([O-])CSCSCC(=O)O	mol9418	O=C(O)CSCSCC(=O)O
3.31	AttenGpKa training set	0	-1	O=C(O)CSCSCC(=O)O	O=C([O-])CSCSCC(=O)O	mol9418	O=C(O)CSCSCC(=O)O
3.37	IUPAC digitized pKa	-1	-2	O=C([O-])CSCSCC(=O)O	O=C([O-])CSCSCC(=O)[O-]	mol9418	O=C(O)CSCSCC(=O)O
3.27	IUPAC digitized pKa	-1	-2	O=C([O-])CSCSCC(=O)O	O=C([O-])CSCSCC(=O)[O-]	mol9418	O=C(O)CSCSCC(=O)O
3.3	IUPAC digitized pKa	-1	-2	O=C([O-])CSCSCC(=O)O	O=C([O-])CSCSCC(=O)[O-]	mol9418	O=C(O)CSCSCC(=O)O