pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.57	IUPAC digitized pKa	1	0	Nc1nc(N)c(C=O)c([NH3+])n1,Nc1nc(N)c(C=O)c(N)[nH+]1,Nc1nc([NH3+])nc(N)c1C=O	Nc1nc(N)c(C=O)c(N)n1	mol7531	Nc1nc(N)c(C=O)c(N)n1
5.27	OCHEM	1	0	Nc1nc(N)c(C=O)c([NH3+])n1,Nc1nc(N)c(C=O)c(N)[nH+]1,Nc1nc([NH3+])nc(N)c1C=O	Nc1nc(N)c(C=O)c(N)n1	mol7531	Nc1nc(N)c(C=O)c(N)n1
5.57000017166138	QSARToolbox	1	0	Nc1nc(N)c(C=O)c([NH3+])n1,Nc1nc(N)c(C=O)c(N)[nH+]1,Nc1nc([NH3+])nc(N)c1C=O	Nc1nc(N)c(C=O)c(N)n1	mol7531	Nc1nc(N)c(C=O)c(N)n1