pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.76	Datawarrior	1	0	OCC[NH+](CCO)CCO	OCCN(CCO)CCO	mol869	OCCN(CCO)CCO
7.762	Organic Oxygen Acids and Nitrogen Bases	1	0	OCC[NH+](CCO)CCO	OCCN(CCO)CCO	mol869	OCCN(CCO)CCO
7.7600002	OCHEM	1	0	OCC[NH+](CCO)CCO	OCCN(CCO)CCO	mol869	OCCN(CCO)CCO
7.66655	OCHEM	1	0	OCC[NH+](CCO)CCO	OCCN(CCO)CCO	mol869	OCCN(CCO)CCO
7.88000011444092	QSARToolbox	1	0	OCC[NH+](CCO)CCO	OCCN(CCO)CCO	mol869	OCCN(CCO)CCO
7.34000015258789	QSARToolbox	1	0	OCC[NH+](CCO)CCO	OCCN(CCO)CCO	mol869	OCCN(CCO)CCO
7.82000017166138	QSARToolbox	1	0	OCC[NH+](CCO)CCO	OCCN(CCO)CCO	mol869	OCCN(CCO)CCO
6.34999990463257	QSARToolbox	1	0	OCC[NH+](CCO)CCO	OCCN(CCO)CCO	mol869	OCCN(CCO)CCO
7.76999998092651	QSARToolbox	1	0	OCC[NH+](CCO)CCO	OCCN(CCO)CCO	mol869	OCCN(CCO)CCO
7.67999982833862	QSARToolbox	1	0	OCC[NH+](CCO)CCO	OCCN(CCO)CCO	mol869	OCCN(CCO)CCO
9.0	QSARToolbox	1	0	OCC[NH+](CCO)CCO	OCCN(CCO)CCO	mol869	OCCN(CCO)CCO
7.86999988555908	QSARToolbox	1	0	OCC[NH+](CCO)CCO	OCCN(CCO)CCO	mol869	OCCN(CCO)CCO
7.84999990463257	QSARToolbox	1	0	OCC[NH+](CCO)CCO	OCCN(CCO)CCO	mol869	OCCN(CCO)CCO
7.77	AttenGpKa training set	1	0	OCC[NH+](CCO)CCO	OCCN(CCO)CCO	mol869	OCCN(CCO)CCO