pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.7	IUPAC digitized pKa	0	-1	Nc1[nH+]cncc1NCC(=O)[O-],[NH3+]c1ncncc1NCC(=O)[O-],Nc1nc[nH+]cc1NCC(=O)[O-],Nc1ncncc1[NH2+]CC(=O)[O-]	Nc1ncncc1NCC(=O)[O-]	mol4061	Nc1ncncc1NCC(=O)O
6.67	AttenGpKa training set	0	-1	Nc1[nH+]cncc1NCC(=O)[O-],[NH3+]c1ncncc1NCC(=O)[O-],Nc1nc[nH+]cc1NCC(=O)[O-],Nc1ncncc1[NH2+]CC(=O)[O-]	Nc1ncncc1NCC(=O)[O-]	mol4061	Nc1ncncc1NCC(=O)O
2.99	IUPAC digitized pKa	1	0	Nc1ncncc1[NH2+]CC(=O)O,[NH3+]c1ncncc1NCC(=O)O,Nc1[nH+]cncc1NCC(=O)O,Nc1nc[nH+]cc1NCC(=O)O	Nc1[nH+]cncc1NCC(=O)[O-],[NH3+]c1ncncc1NCC(=O)[O-],Nc1nc[nH+]cc1NCC(=O)[O-],Nc1ncncc1[NH2+]CC(=O)[O-]	mol4061	Nc1ncncc1NCC(=O)O
3.01999998092651	QSARToolbox	1	0	Nc1ncncc1[NH2+]CC(=O)O,[NH3+]c1ncncc1NCC(=O)O,Nc1[nH+]cncc1NCC(=O)O,Nc1nc[nH+]cc1NCC(=O)O	Nc1[nH+]cncc1NCC(=O)[O-],[NH3+]c1ncncc1NCC(=O)[O-],Nc1nc[nH+]cc1NCC(=O)[O-],Nc1ncncc1[NH2+]CC(=O)[O-]	mol4061	Nc1ncncc1NCC(=O)O
3.02	AttenGpKa training set	1	0	Nc1ncncc1[NH2+]CC(=O)O,[NH3+]c1ncncc1NCC(=O)O,Nc1[nH+]cncc1NCC(=O)O,Nc1nc[nH+]cc1NCC(=O)O	Nc1[nH+]cncc1NCC(=O)[O-],[NH3+]c1ncncc1NCC(=O)[O-],Nc1nc[nH+]cc1NCC(=O)[O-],Nc1ncncc1[NH2+]CC(=O)[O-]	mol4061	Nc1ncncc1NCC(=O)O