pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.8	IUPAC digitized pKa	1	0	Cn1c[nH+]c(=O)c(NCC#N)c1N,Cn1cnc(=O)c([NH2+]CC#N)c1N,Cn1cnc(=O)c(NCC#N)c1[NH3+]	Cn1cnc(=O)c(NCC#N)c1N	mol7029	Cn1cnc(=O)c(NCC#N)c1N
2.83	AttenGpKa training set	1	0	Cn1c[nH+]c(=O)c(NCC#N)c1N,Cn1cnc(=O)c([NH2+]CC#N)c1N,Cn1cnc(=O)c(NCC#N)c1[NH3+]	Cn1cnc(=O)c(NCC#N)c1N	mol7029	Cn1cnc(=O)c(NCC#N)c1N