pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.4	IUPAC digitized pKa	1	0	Nc1nc([NH3+])nc(CC(=O)O)n1,Nc1nc(CC(=O)O)nc(N)[nH+]1,Nc1nc(N)[nH+]c(CC(=O)O)n1	Nc1nc([NH3+])nc(CC(=O)[O-])n1,Nc1nc(N)[nH+]c(CC(=O)[O-])n1,Nc1nc(CC(=O)[O-])nc(N)[nH+]1	mol7618	Nc1nc(N)nc(CC(=O)O)n1
4.1	OCHEM	1	0	Nc1nc([NH3+])nc(CC(=O)O)n1,Nc1nc(CC(=O)O)nc(N)[nH+]1,Nc1nc(N)[nH+]c(CC(=O)O)n1	Nc1nc([NH3+])nc(CC(=O)[O-])n1,Nc1nc(N)[nH+]c(CC(=O)[O-])n1,Nc1nc(CC(=O)[O-])nc(N)[nH+]1	mol7618	Nc1nc(N)nc(CC(=O)O)n1