pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.57	IUPAC digitized pKa	2	1	Cn1c[nH+]c(=O)c([NH3+])c1N,Cn1c[nH+]c(=O)c(N)c1[NH3+],Cn1cnc(=O)c([NH3+])c1[NH3+]	Cn1c[nH+]c(=O)c(N)c1N,Cn1cnc(=O)c([NH3+])c1N,Cn1cnc(=O)c(N)c1[NH3+]	mol7282	Cn1cnc(=O)c(N)c1N
3.6	AttenGpKa training set	2	1	Cn1c[nH+]c(=O)c([NH3+])c1N,Cn1c[nH+]c(=O)c(N)c1[NH3+],Cn1cnc(=O)c([NH3+])c1[NH3+]	Cn1c[nH+]c(=O)c(N)c1N,Cn1cnc(=O)c([NH3+])c1N,Cn1cnc(=O)c(N)c1[NH3+]	mol7282	Cn1cnc(=O)c(N)c1N