pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.44	IUPAC digitized pKa	1	0	OCC[NH+](CCO)c1ccccc1	OCCN(CCO)c1ccccc1	mol5995	OCCN(CCO)c1ccccc1
4.3	IUPAC digitized pKa	1	0	OCC[NH+](CCO)c1ccccc1	OCCN(CCO)c1ccccc1	mol5995	OCCN(CCO)c1ccccc1
4.2	IUPAC digitized pKa	1	0	OCC[NH+](CCO)c1ccccc1	OCCN(CCO)c1ccccc1	mol5995	OCCN(CCO)c1ccccc1
4.1	IUPAC digitized pKa	1	0	OCC[NH+](CCO)c1ccccc1	OCCN(CCO)c1ccccc1	mol5995	OCCN(CCO)c1ccccc1
3.99	IUPAC digitized pKa	1	0	OCC[NH+](CCO)c1ccccc1	OCCN(CCO)c1ccccc1	mol5995	OCCN(CCO)c1ccccc1
3.8	IUPAC digitized pKa	1	0	OCC[NH+](CCO)c1ccccc1	OCCN(CCO)c1ccccc1	mol5995	OCCN(CCO)c1ccccc1
4.21	IUPAC digitized pKa	1	0	OCC[NH+](CCO)c1ccccc1	OCCN(CCO)c1ccccc1	mol5995	OCCN(CCO)c1ccccc1
4.07	IUPAC digitized pKa	1	0	OCC[NH+](CCO)c1ccccc1	OCCN(CCO)c1ccccc1	mol5995	OCCN(CCO)c1ccccc1
4.11	Datawarrior	1	0	OCC[NH+](CCO)c1ccccc1	OCCN(CCO)c1ccccc1	mol5995	OCCN(CCO)c1ccccc1
4.1100001	OCHEM	1	0	OCC[NH+](CCO)c1ccccc1	OCCN(CCO)c1ccccc1	mol5995	OCCN(CCO)c1ccccc1
4.1100001335144	QSARToolbox	1	0	OCC[NH+](CCO)c1ccccc1	OCCN(CCO)c1ccccc1	mol5995	OCCN(CCO)c1ccccc1
4.115	AttenGpKa training set	1	0	OCC[NH+](CCO)c1ccccc1	OCCN(CCO)c1ccccc1	mol5995	OCCN(CCO)c1ccccc1