pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.79	IUPAC digitized pKa	0	-1	Nc1ncc(C(=O)[O-])c([NH3+])n1,Nc1ncc(C(=O)[O-])c(N)[nH+]1,Nc1nc(N)c(C(=O)[O-])c[nH+]1	Nc1ncc(C(=O)[O-])c(N)n1	mol7255	Nc1ncc(C(=O)O)c(N)n1
6.8	OCHEM	0	-1	Nc1ncc(C(=O)[O-])c([NH3+])n1,Nc1ncc(C(=O)[O-])c(N)[nH+]1,Nc1nc(N)c(C(=O)[O-])c[nH+]1	Nc1ncc(C(=O)[O-])c(N)n1	mol7255	Nc1ncc(C(=O)O)c(N)n1
6.78999996185303	QSARToolbox	0	-1	Nc1ncc(C(=O)[O-])c([NH3+])n1,Nc1ncc(C(=O)[O-])c(N)[nH+]1,Nc1nc(N)c(C(=O)[O-])c[nH+]1	Nc1ncc(C(=O)[O-])c(N)n1	mol7255	Nc1ncc(C(=O)O)c(N)n1
2.94	IUPAC digitized pKa	1	0	Nc1nc([NH3+])ncc1C(=O)O,Nc1nc(N)c(C(=O)O)c[nH+]1,Nc1ncc(C(=O)O)c(N)[nH+]1,Nc1ncc(C(=O)O)c([NH3+])n1	Nc1ncc(C(=O)[O-])c([NH3+])n1,Nc1ncc(C(=O)[O-])c(N)[nH+]1,Nc1nc(N)c(C(=O)[O-])c[nH+]1	mol7255	Nc1ncc(C(=O)O)c(N)n1
2.94000005722046	QSARToolbox	1	0	Nc1nc([NH3+])ncc1C(=O)O,Nc1nc(N)c(C(=O)O)c[nH+]1,Nc1ncc(C(=O)O)c(N)[nH+]1,Nc1ncc(C(=O)O)c([NH3+])n1	Nc1ncc(C(=O)[O-])c([NH3+])n1,Nc1ncc(C(=O)[O-])c(N)[nH+]1,Nc1nc(N)c(C(=O)[O-])c[nH+]1	mol7255	Nc1ncc(C(=O)O)c(N)n1