pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.9	IUPAC digitized pKa	0	-1	Oc1ccc2ncccc2c1	[O-]c1ccc2ncccc2c1	mol1393	Oc1ccc2ncccc2c1
8.82	Datawarrior	0	-1	Oc1ccc2ncccc2c1	[O-]c1ccc2ncccc2c1	mol1393	Oc1ccc2ncccc2c1
8.8199997	OCHEM	0	-1	Oc1ccc2ncccc2c1	[O-]c1ccc2ncccc2c1	mol1393	Oc1ccc2ncccc2c1
8.88000011444092	QSARToolbox	0	-1	Oc1ccc2ncccc2c1	[O-]c1ccc2ncccc2c1	mol1393	Oc1ccc2ncccc2c1
8.77000045776367	QSARToolbox	0	-1	Oc1ccc2ncccc2c1	[O-]c1ccc2ncccc2c1	mol1393	Oc1ccc2ncccc2c1
8.89999961853027	QSARToolbox	0	-1	Oc1ccc2ncccc2c1	[O-]c1ccc2ncccc2c1	mol1393	Oc1ccc2ncccc2c1
8.88	AttenGpKa training set	0	-1	Oc1ccc2ncccc2c1	[O-]c1ccc2ncccc2c1	mol1393	Oc1ccc2ncccc2c1
5.15	IUPAC digitized pKa	1	0	Oc1ccc2[nH+]cccc2c1	Oc1ccc2ncccc2c1	mol1393	Oc1ccc2ncccc2c1
5.26	Datawarrior	1	0	Oc1ccc2[nH+]cccc2c1	Oc1ccc2ncccc2c1	mol1393	Oc1ccc2ncccc2c1
5.2600002	OCHEM	1	0	Oc1ccc2[nH+]cccc2c1	Oc1ccc2ncccc2c1	mol1393	Oc1ccc2ncccc2c1
5.17000007629395	QSARToolbox	1	0	Oc1ccc2[nH+]cccc2c1	Oc1ccc2ncccc2c1	mol1393	Oc1ccc2ncccc2c1
5.3600001335144	QSARToolbox	1	0	Oc1ccc2[nH+]cccc2c1	Oc1ccc2ncccc2c1	mol1393	Oc1ccc2ncccc2c1
5.15000009536743	QSARToolbox	1	0	Oc1ccc2[nH+]cccc2c1	Oc1ccc2ncccc2c1	mol1393	Oc1ccc2ncccc2c1
5.17	AttenGpKa training set	1	0	Oc1ccc2[nH+]cccc2c1	Oc1ccc2ncccc2c1	mol1393	Oc1ccc2ncccc2c1