pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.72	IUPAC digitized pKa	1	0	COc1ncnc([NH2+]N)c1[N+](=O)[O-],COc1nc[nH+]c(NN)c1[N+](=O)[O-],COc1ncnc(N[NH3+])c1[N+](=O)[O-],COc1[nH+]cnc(NN)c1[N+](=O)[O-]	COc1ncnc(NN)c1[N+](=O)[O-]	mol7461	COc1ncnc(NN)c1[N+](=O)[O-]
2.72000002861023	QSARToolbox	1	0	COc1ncnc([NH2+]N)c1[N+](=O)[O-],COc1nc[nH+]c(NN)c1[N+](=O)[O-],COc1ncnc(N[NH3+])c1[N+](=O)[O-],COc1[nH+]cnc(NN)c1[N+](=O)[O-]	COc1ncnc(NN)c1[N+](=O)[O-]	mol7461	COc1ncnc(NN)c1[N+](=O)[O-]