pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.6	IUPAC digitized pKa	1	0	Nc1ncc([NH3+])c(N)n1,Nc1ncc(N)c(N)[nH+]1,Nc1ncc(N)c([NH3+])n1,Nc1cnc([NH3+])nc1N,Nc1nc(N)c(N)c[nH+]1	Nc1ncc(N)c(N)n1	mol4227	Nc1ncc(N)c(N)n1
7.59999990463257	QSARToolbox	1	0	Nc1ncc([NH3+])c(N)n1,Nc1ncc(N)c(N)[nH+]1,Nc1ncc(N)c([NH3+])n1,Nc1cnc([NH3+])nc1N,Nc1nc(N)c(N)c[nH+]1	Nc1ncc(N)c(N)n1	mol4227	Nc1ncc(N)c(N)n1
7.63	AttenGpKa training set	1	0	Nc1ncc([NH3+])c(N)n1,Nc1ncc(N)c(N)[nH+]1,Nc1ncc(N)c([NH3+])n1,Nc1cnc([NH3+])nc1N,Nc1nc(N)c(N)c[nH+]1	Nc1ncc(N)c(N)n1	mol4227	Nc1ncc(N)c(N)n1
2.5	IUPAC digitized pKa	2	1	Nc1nc([NH3+])ncc1[NH3+],Nc1ncc([NH3+])c([NH3+])n1,Nc1cnc([NH3+])nc1[NH3+]	Nc1ncc([NH3+])c(N)n1,Nc1ncc(N)c(N)[nH+]1,Nc1ncc(N)c([NH3+])n1,Nc1cnc([NH3+])nc1N,Nc1nc(N)c(N)c[nH+]1	mol4227	Nc1ncc(N)c(N)n1
2.56	AttenGpKa training set	2	1	Nc1nc([NH3+])ncc1[NH3+],Nc1ncc([NH3+])c([NH3+])n1,Nc1cnc([NH3+])nc1[NH3+]	Nc1ncc([NH3+])c(N)n1,Nc1ncc(N)c(N)[nH+]1,Nc1ncc(N)c([NH3+])n1,Nc1cnc([NH3+])nc1N,Nc1nc(N)c(N)c[nH+]1	mol4227	Nc1ncc(N)c(N)n1