pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.98	IUPAC digitized pKa	1	0	OC(CN1CCOCC1)C[NH+]1CCOCC1	OC(CN1CCOCC1)CN1CCOCC1	mol3952	OC(CN1CCOCC1)CN1CCOCC1
5.0	IUPAC digitized pKa	2	1	OC(C[NH+]1CCOCC1)C[NH+]1CCOCC1	OC(CN1CCOCC1)C[NH+]1CCOCC1	mol3952	OC(CN1CCOCC1)CN1CCOCC1
6.98	Datawarrior	2	1	OC(C[NH+]1CCOCC1)C[NH+]1CCOCC1	OC(CN1CCOCC1)C[NH+]1CCOCC1	mol3952	OC(CN1CCOCC1)CN1CCOCC1
6.68	OCHEM	2	1	OC(C[NH+]1CCOCC1)C[NH+]1CCOCC1	OC(CN1CCOCC1)C[NH+]1CCOCC1	mol3952	OC(CN1CCOCC1)CN1CCOCC1
5.3	OCHEM	2	1	OC(C[NH+]1CCOCC1)C[NH+]1CCOCC1	OC(CN1CCOCC1)C[NH+]1CCOCC1	mol3952	OC(CN1CCOCC1)CN1CCOCC1
6.98000001907349	QSARToolbox	2	1	OC(C[NH+]1CCOCC1)C[NH+]1CCOCC1	OC(CN1CCOCC1)C[NH+]1CCOCC1	mol3952	OC(CN1CCOCC1)CN1CCOCC1