pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.0	IUPAC digitized pKa	1	0	Nc1nc(N)nc([NH3+])n1,Nc1nc(N)[nH+]c(N)n1	Nc1nc(N)nc(N)n1	mol4276	Nc1nc(N)nc(N)n1
5.13	IUPAC digitized pKa	1	0	Nc1nc(N)nc([NH3+])n1,Nc1nc(N)[nH+]c(N)n1	Nc1nc(N)nc(N)n1	mol4276	Nc1nc(N)nc(N)n1
5.1	IUPAC digitized pKa	1	0	Nc1nc(N)nc([NH3+])n1,Nc1nc(N)[nH+]c(N)n1	Nc1nc(N)nc(N)n1	mol4276	Nc1nc(N)nc(N)n1
5.06	Datawarrior	1	0	Nc1nc(N)nc([NH3+])n1,Nc1nc(N)[nH+]c(N)n1	Nc1nc(N)nc(N)n1	mol4276	Nc1nc(N)nc(N)n1
5.0599999	OCHEM	1	0	Nc1nc(N)nc([NH3+])n1,Nc1nc(N)[nH+]c(N)n1	Nc1nc(N)nc(N)n1	mol4276	Nc1nc(N)nc(N)n1
4.8	OCHEM	1	0	Nc1nc(N)nc([NH3+])n1,Nc1nc(N)[nH+]c(N)n1	Nc1nc(N)nc(N)n1	mol4276	Nc1nc(N)nc(N)n1
5.13000011444092	QSARToolbox	1	0	Nc1nc(N)nc([NH3+])n1,Nc1nc(N)[nH+]c(N)n1	Nc1nc(N)nc(N)n1	mol4276	Nc1nc(N)nc(N)n1
5.09999990463257	QSARToolbox	1	0	Nc1nc(N)nc([NH3+])n1,Nc1nc(N)[nH+]c(N)n1	Nc1nc(N)nc(N)n1	mol4276	Nc1nc(N)nc(N)n1
5.15999984741211	QSARToolbox	1	0	Nc1nc(N)nc([NH3+])n1,Nc1nc(N)[nH+]c(N)n1	Nc1nc(N)nc(N)n1	mol4276	Nc1nc(N)nc(N)n1
8.89999961853027	QSARToolbox	1	0	Nc1nc(N)nc([NH3+])n1,Nc1nc(N)[nH+]c(N)n1	Nc1nc(N)nc(N)n1	mol4276	Nc1nc(N)nc(N)n1
9.0	QSARToolbox	1	0	Nc1nc(N)nc([NH3+])n1,Nc1nc(N)[nH+]c(N)n1	Nc1nc(N)nc(N)n1	mol4276	Nc1nc(N)nc(N)n1
5.01999998092651	QSARToolbox	1	0	Nc1nc(N)nc([NH3+])n1,Nc1nc(N)[nH+]c(N)n1	Nc1nc(N)nc(N)n1	mol4276	Nc1nc(N)nc(N)n1
5.16	AttenGpKa training set	1	0	Nc1nc(N)nc([NH3+])n1,Nc1nc(N)[nH+]c(N)n1	Nc1nc(N)nc(N)n1	mol4276	Nc1nc(N)nc(N)n1