pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.28	IUPAC digitized pKa	0	-1	Cc1nc(N)c(C(=O)[O-])c[nH+]1,Cc1ncc(C(=O)[O-])c(N)[nH+]1,Cc1ncc(C(=O)[O-])c([NH3+])n1	Cc1ncc(C(=O)[O-])c(N)n1	mol7012	Cc1ncc(C(=O)O)c(N)n1
2.14	IUPAC digitized pKa	1	0	Cc1nc(N)c(C(=O)O)c[nH+]1,Cc1ncc(C(=O)O)c([NH3+])n1,Cc1ncc(C(=O)O)c(N)[nH+]1	Cc1nc(N)c(C(=O)[O-])c[nH+]1,Cc1ncc(C(=O)[O-])c(N)[nH+]1,Cc1ncc(C(=O)[O-])c([NH3+])n1	mol7012	Cc1ncc(C(=O)O)c(N)n1
2.14000010490417	QSARToolbox	1	0	Cc1nc(N)c(C(=O)O)c[nH+]1,Cc1ncc(C(=O)O)c([NH3+])n1,Cc1ncc(C(=O)O)c(N)[nH+]1	Cc1nc(N)c(C(=O)[O-])c[nH+]1,Cc1ncc(C(=O)[O-])c(N)[nH+]1,Cc1ncc(C(=O)[O-])c([NH3+])n1	mol7012	Cc1ncc(C(=O)O)c(N)n1