pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.9	Datawarrior	0	-1	O=[N+]([O-])c1[nH]cnc1Cl	O=[N+]([O-])c1[n-]cnc1Cl	mol6661	O=[N+]([O-])c1[nH]cnc1Cl
5.9000001	OCHEM	0	-1	O=[N+]([O-])c1[nH]cnc1Cl	O=[N+]([O-])c1[n-]cnc1Cl	mol6661	O=[N+]([O-])c1[nH]cnc1Cl
-1.3	Datawarrior	1	0	O=[N+]([O-])c1[nH]c[nH+]c1Cl	O=[N+]([O-])c1[nH]cnc1Cl	mol6661	O=[N+]([O-])c1[nH]cnc1Cl
-1.48	AttenGpKa training set	1	0	O=[N+]([O-])c1[nH]c[nH+]c1Cl	O=[N+]([O-])c1[nH]cnc1Cl	mol6661	O=[N+]([O-])c1[nH]cnc1Cl