pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.88000011444092	QSARToolbox	0	-1	[NH3+]c1nc(=O)c2nc(C(=O)[O-])cnc2[nH]1,Nc1nc(=O)c2nc(C(=O)[O-])c[nH+]c2[nH]1,Nc1nc(=O)c2nc(C(=O)O)cnc2[nH]1,Nc1nc(=O)c2[nH+]c(C(=O)[O-])cnc2[nH]1,Nc1[nH]c2ncc(C(=O)[O-])nc2c(=O)[nH+]1	Nc1nc(=O)c2nc(C(=O)[O-])cnc2[nH]1	mol29580	Nc1nc(=O)c2nc(C(=O)O)cnc2[nH]1
3.06	AttenGpKa training set	0	-1	[NH3+]c1nc(=O)c2nc(C(=O)[O-])cnc2[nH]1,Nc1nc(=O)c2nc(C(=O)[O-])c[nH+]c2[nH]1,Nc1nc(=O)c2nc(C(=O)O)cnc2[nH]1,Nc1nc(=O)c2[nH+]c(C(=O)[O-])cnc2[nH]1,Nc1[nH]c2ncc(C(=O)[O-])nc2c(=O)[nH+]1	Nc1nc(=O)c2nc(C(=O)[O-])cnc2[nH]1	mol29580	Nc1nc(=O)c2nc(C(=O)O)cnc2[nH]1
1.42999994754791	QSARToolbox	1	0	[NH3+]c1nc(=O)c2nc(C(=O)O)cnc2[nH]1,Nc1[nH]c2ncc(C(=O)O)nc2c(=O)[nH+]1,Nc1nc(=O)c2[nH+]c(C(=O)O)cnc2[nH]1,Nc1nc(=O)c2nc(C(=O)O)c[nH+]c2[nH]1	[NH3+]c1nc(=O)c2nc(C(=O)[O-])cnc2[nH]1,Nc1nc(=O)c2nc(C(=O)[O-])c[nH+]c2[nH]1,Nc1nc(=O)c2nc(C(=O)O)cnc2[nH]1,Nc1nc(=O)c2[nH+]c(C(=O)[O-])cnc2[nH]1,Nc1[nH]c2ncc(C(=O)[O-])nc2c(=O)[nH+]1	mol29580	Nc1nc(=O)c2nc(C(=O)O)cnc2[nH]1
1.6	AttenGpKa training set	1	0	[NH3+]c1nc(=O)c2nc(C(=O)O)cnc2[nH]1,Nc1[nH]c2ncc(C(=O)O)nc2c(=O)[nH+]1,Nc1nc(=O)c2[nH+]c(C(=O)O)cnc2[nH]1,Nc1nc(=O)c2nc(C(=O)O)c[nH+]c2[nH]1	[NH3+]c1nc(=O)c2nc(C(=O)[O-])cnc2[nH]1,Nc1nc(=O)c2nc(C(=O)[O-])c[nH+]c2[nH]1,Nc1nc(=O)c2nc(C(=O)O)cnc2[nH]1,Nc1nc(=O)c2[nH+]c(C(=O)[O-])cnc2[nH]1,Nc1[nH]c2ncc(C(=O)[O-])nc2c(=O)[nH+]1	mol29580	Nc1nc(=O)c2nc(C(=O)O)cnc2[nH]1
7.71999979019165	QSARToolbox	-1	-2	Nc1nc(=O)c2nc(C(=O)[O-])cnc2[nH]1	Nc1nc(=O)c2nc(C(=O)[O-])cnc2[n-]1	mol29580	Nc1nc(=O)c2nc(C(=O)O)cnc2[nH]1
7.86	AttenGpKa training set	-1	-2	Nc1nc(=O)c2nc(C(=O)[O-])cnc2[nH]1	Nc1nc(=O)c2nc(C(=O)[O-])cnc2[n-]1	mol29580	Nc1nc(=O)c2nc(C(=O)O)cnc2[nH]1