pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.33	IUPAC digitized pKa	1	0	Cn1cnc(=O)c2ncc(N)[nH+]c21,Cn1cnc(=O)c2ncc([NH3+])nc21,Cn1c[nH+]c(=O)c2ncc(N)nc21,Cn1cnc(=O)c2[nH+]cc(N)nc21	Cn1cnc(=O)c2ncc(N)nc21	mol8066	Cn1cnc(=O)c2ncc(N)nc21
2.38	AttenGpKa training set	1	0	Cn1cnc(=O)c2ncc(N)[nH+]c21,Cn1cnc(=O)c2ncc([NH3+])nc21,Cn1c[nH+]c(=O)c2ncc(N)nc21,Cn1cnc(=O)c2[nH+]cc(N)nc21	Cn1cnc(=O)c2ncc(N)nc21	mol8066	Cn1cnc(=O)c2ncc(N)nc21