pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.5	IUPAC digitized pKa	0	-1	Oc1cccnn1	[O-]c1cccnn1	mol2454	Oc1cccnn1
10.46	Datawarrior	0	-1	Oc1cccnn1	[O-]c1cccnn1	mol2454	Oc1cccnn1
10.460000038147	QSARToolbox	0	-1	Oc1cccnn1	[O-]c1cccnn1	mol2454	Oc1cccnn1
-1.8	Datawarrior	1	0	Oc1ccc[nH+]n1,Oc1cccn[nH+]1	Oc1cccnn1	mol2454	Oc1cccnn1
1.79999995231628	QSARToolbox	1	0	Oc1ccc[nH+]n1,Oc1cccn[nH+]1	Oc1cccnn1	mol2454	Oc1cccnn1
1.5	QSARToolbox	1	0	Oc1ccc[nH+]n1,Oc1cccn[nH+]1	Oc1cccnn1	mol2454	Oc1cccnn1