pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.4	IUPAC digitized pKa	1	0	Cc1nc(NN)c([N+](=O)[O-])c(N[NH3+])n1,Cc1nc(NN)c([N+](=O)[O-])c(NN)[nH+]1,Cc1nc(NN)c([N+](=O)[O-])c([NH2+]N)n1	Cc1nc(NN)c([N+](=O)[O-])c(NN)n1	mol7329	Cc1nc(NN)c([N+](=O)[O-])c(NN)n1
4.1	OCHEM	1	0	Cc1nc(NN)c([N+](=O)[O-])c(N[NH3+])n1,Cc1nc(NN)c([N+](=O)[O-])c(NN)[nH+]1,Cc1nc(NN)c([N+](=O)[O-])c([NH2+]N)n1	Cc1nc(NN)c([N+](=O)[O-])c(NN)n1	mol7329	Cc1nc(NN)c([N+](=O)[O-])c(NN)n1
4.40000009536743	QSARToolbox	1	0	Cc1nc(NN)c([N+](=O)[O-])c(N[NH3+])n1,Cc1nc(NN)c([N+](=O)[O-])c(NN)[nH+]1,Cc1nc(NN)c([N+](=O)[O-])c([NH2+]N)n1	Cc1nc(NN)c([N+](=O)[O-])c(NN)n1	mol7329	Cc1nc(NN)c([N+](=O)[O-])c(NN)n1