pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.05	Datawarrior	1	0	NC(=O)C[NH3+]	NCC(N)=O	mol3064	NCC(N)=O
7.95	OCHEM	1	0	NC(=O)C[NH3+]	NCC(N)=O	mol3064	NCC(N)=O
8.0500002	OCHEM	1	0	NC(=O)C[NH3+]	NCC(N)=O	mol3064	NCC(N)=O
7.94	OCHEM	1	0	NC(=O)C[NH3+]	NCC(N)=O	mol3064	NCC(N)=O
7.98999977111816	QSARToolbox	1	0	NC(=O)C[NH3+]	NCC(N)=O	mol3064	NCC(N)=O
7.78000020980835	QSARToolbox	1	0	NC(=O)C[NH3+]	NCC(N)=O	mol3064	NCC(N)=O
8.28999996185303	QSARToolbox	1	0	NC(=O)C[NH3+]	NCC(N)=O	mol3064	NCC(N)=O
8.27999973297119	QSARToolbox	1	0	NC(=O)C[NH3+]	NCC(N)=O	mol3064	NCC(N)=O
7.92999982833862	QSARToolbox	1	0	NC(=O)C[NH3+]	NCC(N)=O	mol3064	NCC(N)=O
8.44999980926514	QSARToolbox	1	0	NC(=O)C[NH3+]	NCC(N)=O	mol3064	NCC(N)=O
8.27000045776367	QSARToolbox	1	0	NC(=O)C[NH3+]	NCC(N)=O	mol3064	NCC(N)=O
7.8899998664856	QSARToolbox	1	0	NC(=O)C[NH3+]	NCC(N)=O	mol3064	NCC(N)=O
8.06999969482422	QSARToolbox	1	0	NC(=O)C[NH3+]	NCC(N)=O	mol3064	NCC(N)=O
7.94999980926514	QSARToolbox	1	0	NC(=O)C[NH3+]	NCC(N)=O	mol3064	NCC(N)=O
8.21000003814697	QSARToolbox	1	0	NC(=O)C[NH3+]	NCC(N)=O	mol3064	NCC(N)=O
7.93	AttenGpKa training set	1	0	NC(=O)C[NH3+]	NCC(N)=O	mol3064	NCC(N)=O