pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.9	IUPAC digitized pKa	0	-1	[O-]c1ccc2cc[nH+]cc2c1,Oc1ccc2ccncc2c1	[O-]c1ccc2ccncc2c1	mol2462	Oc1ccc2ccncc2c1
8.88	Datawarrior	0	-1	[O-]c1ccc2cc[nH+]cc2c1,Oc1ccc2ccncc2c1	[O-]c1ccc2ccncc2c1	mol2462	Oc1ccc2ccncc2c1
8.8800001	OCHEM	0	-1	[O-]c1ccc2cc[nH+]cc2c1,Oc1ccc2ccncc2c1	[O-]c1ccc2ccncc2c1	mol2462	Oc1ccc2ccncc2c1
8.89999961853027	QSARToolbox	0	-1	[O-]c1ccc2cc[nH+]cc2c1,Oc1ccc2ccncc2c1	[O-]c1ccc2ccncc2c1	mol2462	Oc1ccc2ccncc2c1
5.68	IUPAC digitized pKa	1	0	Oc1ccc2cc[nH+]cc2c1	[O-]c1ccc2cc[nH+]cc2c1,Oc1ccc2ccncc2c1	mol2462	Oc1ccc2ccncc2c1
5.7	Datawarrior	1	0	Oc1ccc2cc[nH+]cc2c1	[O-]c1ccc2cc[nH+]cc2c1,Oc1ccc2ccncc2c1	mol2462	Oc1ccc2ccncc2c1
5.6999998	OCHEM	1	0	Oc1ccc2cc[nH+]cc2c1	[O-]c1ccc2cc[nH+]cc2c1,Oc1ccc2ccncc2c1	mol2462	Oc1ccc2ccncc2c1
5.67999982833862	QSARToolbox	1	0	Oc1ccc2cc[nH+]cc2c1	[O-]c1ccc2cc[nH+]cc2c1,Oc1ccc2ccncc2c1	mol2462	Oc1ccc2ccncc2c1
5.69999980926514	QSARToolbox	1	0	Oc1ccc2cc[nH+]cc2c1	[O-]c1ccc2cc[nH+]cc2c1,Oc1ccc2ccncc2c1	mol2462	Oc1ccc2ccncc2c1