pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.0	Datawarrior	0	-1	N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1	N#CC(C#N)=N[N-]c1ccc(OC(F)(F)F)cc1	mol14860	N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1
6.2	OCHEM	0	-1	N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1	N#CC(C#N)=N[N-]c1ccc(OC(F)(F)F)cc1	mol14860	N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1
5.8	AttenGpKa training set	0	-1	N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1	N#CC(C#N)=N[N-]c1ccc(OC(F)(F)F)cc1	mol14860	N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1
-0.78	Datawarrior	1	0	N#CC(C#N)=[NH+]Nc1ccc(OC(F)(F)F)cc1,N#CC(C#N)=N[NH2+]c1ccc(OC(F)(F)F)cc1	N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1	mol14860	N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1
-0.77999997	OCHEM	1	0	N#CC(C#N)=[NH+]Nc1ccc(OC(F)(F)F)cc1,N#CC(C#N)=N[NH2+]c1ccc(OC(F)(F)F)cc1	N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1	mol14860	N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1