pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.49	Datawarrior	1	0	[NH3+]C(c1ncc[nH]1)c1ncc[nH]1,NC(c1ncc[nH]1)c1[nH]cc[nH+]1	NC(c1ncc[nH]1)c1ncc[nH]1	mol12843	NC(c1ncc[nH]1)c1ncc[nH]1
6.4899998	OCHEM	1	0	[NH3+]C(c1ncc[nH]1)c1ncc[nH]1,NC(c1ncc[nH]1)c1[nH]cc[nH+]1	NC(c1ncc[nH]1)c1ncc[nH]1	mol12843	NC(c1ncc[nH]1)c1ncc[nH]1
4.07	Datawarrior	2	1	NC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1,[NH3+]C(c1ncc[nH]1)c1[nH]cc[nH+]1	[NH3+]C(c1ncc[nH]1)c1ncc[nH]1,NC(c1ncc[nH]1)c1[nH]cc[nH+]1	mol12843	NC(c1ncc[nH]1)c1ncc[nH]1
4.07000017166138	QSARToolbox	2	1	NC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1,[NH3+]C(c1ncc[nH]1)c1[nH]cc[nH+]1	[NH3+]C(c1ncc[nH]1)c1ncc[nH]1,NC(c1ncc[nH]1)c1[nH]cc[nH+]1	mol12843	NC(c1ncc[nH]1)c1ncc[nH]1