pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.96	IUPAC digitized pKa	1	0	NCC(O)C[NH3+]	NCC(O)CN	mol3187	NCC(O)CN
9.69	IUPAC digitized pKa	1	0	NCC(O)C[NH3+]	NCC(O)CN	mol3187	NCC(O)CN
9.42	IUPAC digitized pKa	1	0	NCC(O)C[NH3+]	NCC(O)CN	mol3187	NCC(O)CN
10.65	IUPAC digitized pKa	1	0	NCC(O)C[NH3+]	NCC(O)CN	mol3187	NCC(O)CN
9.68	IUPAC digitized pKa	1	0	NCC(O)C[NH3+]	NCC(O)CN	mol3187	NCC(O)CN
9.57	IUPAC digitized pKa	1	0	NCC(O)C[NH3+]	NCC(O)CN	mol3187	NCC(O)CN
9.64	Datawarrior	1	0	NCC(O)C[NH3+]	NCC(O)CN	mol3187	NCC(O)CN
9.6400003	OCHEM	1	0	NCC(O)C[NH3+]	NCC(O)CN	mol3187	NCC(O)CN
9.56999969482422	QSARToolbox	1	0	NCC(O)C[NH3+]	NCC(O)CN	mol3187	NCC(O)CN
9.6899995803833	QSARToolbox	1	0	NCC(O)C[NH3+]	NCC(O)CN	mol3187	NCC(O)CN
9.42000007629395	QSARToolbox	1	0	NCC(O)C[NH3+]	NCC(O)CN	mol3187	NCC(O)CN
9.62	AttenGpKa training set	1	0	NCC(O)C[NH3+]	NCC(O)CN	mol3187	NCC(O)CN
8.12	IUPAC digitized pKa	2	1	[NH3+]CC(O)C[NH3+]	NCC(O)C[NH3+]	mol3187	NCC(O)CN
7.93	IUPAC digitized pKa	2	1	[NH3+]CC(O)C[NH3+]	NCC(O)C[NH3+]	mol3187	NCC(O)CN
7.68	IUPAC digitized pKa	2	1	[NH3+]CC(O)C[NH3+]	NCC(O)C[NH3+]	mol3187	NCC(O)CN
9.14	IUPAC digitized pKa	2	1	[NH3+]CC(O)C[NH3+]	NCC(O)C[NH3+]	mol3187	NCC(O)CN
7.38	IUPAC digitized pKa	2	1	[NH3+]CC(O)C[NH3+]	NCC(O)C[NH3+]	mol3187	NCC(O)CN
8.23	IUPAC digitized pKa	2	1	[NH3+]CC(O)C[NH3+]	NCC(O)C[NH3+]	mol3187	NCC(O)CN
9.11	IUPAC digitized pKa	2	1	[NH3+]CC(O)C[NH3+]	NCC(O)C[NH3+]	mol3187	NCC(O)CN
7.69	IUPAC digitized pKa	2	1	[NH3+]CC(O)C[NH3+]	NCC(O)C[NH3+]	mol3187	NCC(O)CN
7.94	IUPAC digitized pKa	2	1	[NH3+]CC(O)C[NH3+]	NCC(O)C[NH3+]	mol3187	NCC(O)CN
8.19	Datawarrior	2	1	[NH3+]CC(O)C[NH3+]	NCC(O)C[NH3+]	mol3187	NCC(O)CN
9.3	OCHEM	2	1	[NH3+]CC(O)C[NH3+]	NCC(O)C[NH3+]	mol3187	NCC(O)CN
8.0	OCHEM	2	1	[NH3+]CC(O)C[NH3+]	NCC(O)C[NH3+]	mol3187	NCC(O)CN
7.38000011444092	QSARToolbox	2	1	[NH3+]CC(O)C[NH3+]	NCC(O)C[NH3+]	mol3187	NCC(O)CN
7.94000005722046	QSARToolbox	2	1	[NH3+]CC(O)C[NH3+]	NCC(O)C[NH3+]	mol3187	NCC(O)CN
9.14000034332275	QSARToolbox	2	1	[NH3+]CC(O)C[NH3+]	NCC(O)C[NH3+]	mol3187	NCC(O)CN
7.92999982833862	QSARToolbox	2	1	[NH3+]CC(O)C[NH3+]	NCC(O)C[NH3+]	mol3187	NCC(O)CN
8.22999954223633	QSARToolbox	2	1	[NH3+]CC(O)C[NH3+]	NCC(O)C[NH3+]	mol3187	NCC(O)CN
8.02	AttenGpKa training set	2	1	[NH3+]CC(O)C[NH3+]	NCC(O)C[NH3+]	mol3187	NCC(O)CN