pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.19	IUPAC digitized pKa	0	-1	Nc1ncnc(C(=O)O)c1N,Nc1ncnc(C(=O)[O-])c1[NH3+],Nc1c([NH3+])ncnc1C(=O)[O-],Nc1nc[nH+]c(C(=O)[O-])c1N	Nc1ncnc(C(=O)[O-])c1N	mol7256	Nc1ncnc(C(=O)O)c1N
7.79	IUPAC digitized pKa	0	-1	Nc1ncnc(C(=O)O)c1N,Nc1ncnc(C(=O)[O-])c1[NH3+],Nc1c([NH3+])ncnc1C(=O)[O-],Nc1nc[nH+]c(C(=O)[O-])c1N	Nc1ncnc(C(=O)[O-])c1N	mol7256	Nc1ncnc(C(=O)O)c1N
7.2	OCHEM	0	-1	Nc1ncnc(C(=O)O)c1N,Nc1ncnc(C(=O)[O-])c1[NH3+],Nc1c([NH3+])ncnc1C(=O)[O-],Nc1nc[nH+]c(C(=O)[O-])c1N	Nc1ncnc(C(=O)[O-])c1N	mol7256	Nc1ncnc(C(=O)O)c1N
7.19000005722046	QSARToolbox	0	-1	Nc1ncnc(C(=O)O)c1N,Nc1ncnc(C(=O)[O-])c1[NH3+],Nc1c([NH3+])ncnc1C(=O)[O-],Nc1nc[nH+]c(C(=O)[O-])c1N	Nc1ncnc(C(=O)[O-])c1N	mol7256	Nc1ncnc(C(=O)O)c1N
7.78999996185303	QSARToolbox	0	-1	Nc1ncnc(C(=O)O)c1N,Nc1ncnc(C(=O)[O-])c1[NH3+],Nc1c([NH3+])ncnc1C(=O)[O-],Nc1nc[nH+]c(C(=O)[O-])c1N	Nc1ncnc(C(=O)[O-])c1N	mol7256	Nc1ncnc(C(=O)O)c1N
1.49	IUPAC digitized pKa	1	0	Nc1[nH+]cnc(C(=O)O)c1N,Nc1ncnc(C(=O)O)c1[NH3+],Nc1nc[nH+]c(C(=O)O)c1N,Nc1c([NH3+])ncnc1C(=O)O	Nc1ncnc(C(=O)O)c1N,Nc1ncnc(C(=O)[O-])c1[NH3+],Nc1c([NH3+])ncnc1C(=O)[O-],Nc1nc[nH+]c(C(=O)[O-])c1N	mol7256	Nc1ncnc(C(=O)O)c1N
1.35	IUPAC digitized pKa	1	0	Nc1[nH+]cnc(C(=O)O)c1N,Nc1ncnc(C(=O)O)c1[NH3+],Nc1nc[nH+]c(C(=O)O)c1N,Nc1c([NH3+])ncnc1C(=O)O	Nc1ncnc(C(=O)O)c1N,Nc1ncnc(C(=O)[O-])c1[NH3+],Nc1c([NH3+])ncnc1C(=O)[O-],Nc1nc[nH+]c(C(=O)[O-])c1N	mol7256	Nc1ncnc(C(=O)O)c1N
1.49000000953674	QSARToolbox	1	0	Nc1[nH+]cnc(C(=O)O)c1N,Nc1ncnc(C(=O)O)c1[NH3+],Nc1nc[nH+]c(C(=O)O)c1N,Nc1c([NH3+])ncnc1C(=O)O	Nc1ncnc(C(=O)O)c1N,Nc1ncnc(C(=O)[O-])c1[NH3+],Nc1c([NH3+])ncnc1C(=O)[O-],Nc1nc[nH+]c(C(=O)[O-])c1N	mol7256	Nc1ncnc(C(=O)O)c1N
1.35000002384186	QSARToolbox	1	0	Nc1[nH+]cnc(C(=O)O)c1N,Nc1ncnc(C(=O)O)c1[NH3+],Nc1nc[nH+]c(C(=O)O)c1N,Nc1c([NH3+])ncnc1C(=O)O	Nc1ncnc(C(=O)O)c1N,Nc1ncnc(C(=O)[O-])c1[NH3+],Nc1c([NH3+])ncnc1C(=O)[O-],Nc1nc[nH+]c(C(=O)[O-])c1N	mol7256	Nc1ncnc(C(=O)O)c1N