pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.17	Datawarrior	1	0	COc1cc(N)c(C#N)c(N)[nH+]1,COc1cc([NH3+])c(C#N)c(N)n1,COc1cc(N)c(C#N)c([NH3+])n1	COc1cc(N)c(C#N)c(N)n1	mol12564	COc1cc(N)c(C#N)c(N)n1
4.1700001	OCHEM	1	0	COc1cc(N)c(C#N)c(N)[nH+]1,COc1cc([NH3+])c(C#N)c(N)n1,COc1cc(N)c(C#N)c([NH3+])n1	COc1cc(N)c(C#N)c(N)n1	mol12564	COc1cc(N)c(C#N)c(N)n1
4.17000007629395	QSARToolbox	1	0	COc1cc(N)c(C#N)c(N)[nH+]1,COc1cc([NH3+])c(C#N)c(N)n1,COc1cc(N)c(C#N)c([NH3+])n1	COc1cc(N)c(C#N)c(N)n1	mol12564	COc1cc(N)c(C#N)c(N)n1