pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.6	Datawarrior	0	-1	On1nnc2ccccc21	[O-]n1nnc2ccccc21	mol13201	On1nnc2ccccc21
4.5999999	OCHEM	0	-1	On1nnc2ccccc21	[O-]n1nnc2ccccc21	mol13201	On1nnc2ccccc21
4.59999990463257	QSARToolbox	0	-1	On1nnc2ccccc21	[O-]n1nnc2ccccc21	mol13201	On1nnc2ccccc21
4.45	AttenGpKa training set	0	-1	On1nnc2ccccc21	[O-]n1nnc2ccccc21	mol13201	On1nnc2ccccc21
-1.06	AttenGpKa training set	1	0	On1[nH+]nc2ccccc21,On1n[nH+]c2ccccc21	On1nnc2ccccc21	mol13201	On1nnc2ccccc21