pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.2	IUPAC digitized pKa	1	0	NCCOCC[NH3+]	NCCOCCN	mol3088	NCCOCCN
9.88	IUPAC digitized pKa	1	0	NCCOCC[NH3+]	NCCOCCN	mol3088	NCCOCCN
9.88000011444092	QSARToolbox	1	0	NCCOCC[NH3+]	NCCOCCN	mol3088	NCCOCCN
9.73	AttenGpKa training set	1	0	NCCOCC[NH3+]	NCCOCCN	mol3088	NCCOCCN
9.26	IUPAC digitized pKa	2	1	[NH3+]CCOCC[NH3+]	NCCOCC[NH3+]	mol3088	NCCOCCN
8.94	IUPAC digitized pKa	2	1	[NH3+]CCOCC[NH3+]	NCCOCC[NH3+]	mol3088	NCCOCCN
9.59	IUPAC digitized pKa	2	1	[NH3+]CCOCC[NH3+]	NCCOCC[NH3+]	mol3088	NCCOCCN
8.62	IUPAC digitized pKa	2	1	[NH3+]CCOCC[NH3+]	NCCOCC[NH3+]	mol3088	NCCOCCN
9.33	IUPAC digitized pKa	2	1	[NH3+]CCOCC[NH3+]	NCCOCC[NH3+]	mol3088	NCCOCCN
8.28	IUPAC digitized pKa	2	1	[NH3+]CCOCC[NH3+]	NCCOCC[NH3+]	mol3088	NCCOCCN
9.3	OCHEM	2	1	[NH3+]CCOCC[NH3+]	NCCOCC[NH3+]	mol3088	NCCOCCN
8.9	OCHEM	2	1	[NH3+]CCOCC[NH3+]	NCCOCC[NH3+]	mol3088	NCCOCCN
9.59000015258789	QSARToolbox	2	1	[NH3+]CCOCC[NH3+]	NCCOCC[NH3+]	mol3088	NCCOCCN
8.9399995803833	QSARToolbox	2	1	[NH3+]CCOCC[NH3+]	NCCOCC[NH3+]	mol3088	NCCOCCN
8.61999988555908	QSARToolbox	2	1	[NH3+]CCOCC[NH3+]	NCCOCC[NH3+]	mol3088	NCCOCCN
7.78	AttenGpKa training set	2	1	[NH3+]CCOCC[NH3+]	NCCOCC[NH3+]	mol3088	NCCOCCN