pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.61	Datawarrior	0	-1	Clc1cccc(-c2nnn[nH]2)c1	Clc1cccc(-c2nnn[n-]2)c1	mol12757	Clc1cccc(-c2nnn[nH]2)c1
3.6099999	OCHEM	0	-1	Clc1cccc(-c2nnn[nH]2)c1	Clc1cccc(-c2nnn[n-]2)c1	mol12757	Clc1cccc(-c2nnn[nH]2)c1
3.60999989509583	QSARToolbox	0	-1	Clc1cccc(-c2nnn[nH]2)c1	Clc1cccc(-c2nnn[n-]2)c1	mol12757	Clc1cccc(-c2nnn[nH]2)c1
-2.94	AttenGpKa training set	1	0	Clc1cccc(-c2[nH]nn[nH+]2)c1,Clc1cccc(-c2n[nH+]n[nH]2)c1	Clc1cccc(-c2nnn[nH]2)c1	mol12757	Clc1cccc(-c2nnn[nH]2)c1