pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.16	Datawarrior	0	-1	O=S(=O)([O-])CC[NH+]1CCOCC1	O=S(=O)([O-])CCN1CCOCC1	mol12651	O=S(=O)(O)CCN1CCOCC1
6.1599998	OCHEM	0	-1	O=S(=O)([O-])CC[NH+]1CCOCC1	O=S(=O)([O-])CCN1CCOCC1	mol12651	O=S(=O)(O)CCN1CCOCC1
5.92000007629395	QSARToolbox	0	-1	O=S(=O)([O-])CC[NH+]1CCOCC1	O=S(=O)([O-])CCN1CCOCC1	mol12651	O=S(=O)(O)CCN1CCOCC1
5.98000001907349	QSARToolbox	0	-1	O=S(=O)([O-])CC[NH+]1CCOCC1	O=S(=O)([O-])CCN1CCOCC1	mol12651	O=S(=O)(O)CCN1CCOCC1
5.98999977111816	QSARToolbox	0	-1	O=S(=O)([O-])CC[NH+]1CCOCC1	O=S(=O)([O-])CCN1CCOCC1	mol12651	O=S(=O)(O)CCN1CCOCC1
6.11999988555908	QSARToolbox	0	-1	O=S(=O)([O-])CC[NH+]1CCOCC1	O=S(=O)([O-])CCN1CCOCC1	mol12651	O=S(=O)(O)CCN1CCOCC1
5.96000003814697	QSARToolbox	0	-1	O=S(=O)([O-])CC[NH+]1CCOCC1	O=S(=O)([O-])CCN1CCOCC1	mol12651	O=S(=O)(O)CCN1CCOCC1
6.09999990463257	QSARToolbox	0	-1	O=S(=O)([O-])CC[NH+]1CCOCC1	O=S(=O)([O-])CCN1CCOCC1	mol12651	O=S(=O)(O)CCN1CCOCC1
5.90999984741211	QSARToolbox	0	-1	O=S(=O)([O-])CC[NH+]1CCOCC1	O=S(=O)([O-])CCN1CCOCC1	mol12651	O=S(=O)(O)CCN1CCOCC1
6.225	AttenGpKa training set	0	-1	O=S(=O)([O-])CC[NH+]1CCOCC1	O=S(=O)([O-])CCN1CCOCC1	mol12651	O=S(=O)(O)CCN1CCOCC1