pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.43	Datawarrior	1	0	[NH3+]CCOCCO	NCCOCCO	mol15980	NCCOCCO
9.4300003	OCHEM	1	0	[NH3+]CCOCCO	NCCOCCO	mol15980	NCCOCCO
8.55000019073486	QSARToolbox	1	0	[NH3+]CCOCCO	NCCOCCO	mol15980	NCCOCCO
8.51000022888184	QSARToolbox	1	0	[NH3+]CCOCCO	NCCOCCO	mol15980	NCCOCCO
8.59000015258789	QSARToolbox	1	0	[NH3+]CCOCCO	NCCOCCO	mol15980	NCCOCCO
8.60000038146973	QSARToolbox	1	0	[NH3+]CCOCCO	NCCOCCO	mol15980	NCCOCCO
9.42	AttenGpKa training set	1	0	[NH3+]CCOCCO	NCCOCCO	mol15980	NCCOCCO