pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.812	IUPAC digitized pKa	0	-1	Oc1cccc2cccnc12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
9.814	IUPAC digitized pKa	0	-1	Oc1cccc2cccnc12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
9.91	IUPAC digitized pKa	0	-1	Oc1cccc2cccnc12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
9.82	IUPAC digitized pKa	0	-1	Oc1cccc2cccnc12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
9.71	IUPAC digitized pKa	0	-1	Oc1cccc2cccnc12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
9.89	IUPAC digitized pKa	0	-1	Oc1cccc2cccnc12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
9.01	IUPAC digitized pKa	0	-1	Oc1cccc2cccnc12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
9.7	IUPAC digitized pKa	0	-1	Oc1cccc2cccnc12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
9.9	IUPAC digitized pKa	0	-1	Oc1cccc2cccnc12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
9.77	Datawarrior	0	-1	Oc1cccc2cccnc12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
9.7700005	OCHEM	0	-1	Oc1cccc2cccnc12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
9.81	OCHEM	0	-1	Oc1cccc2cccnc12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
9.8100004196167	QSARToolbox	0	-1	Oc1cccc2cccnc12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
9.81999969482422	QSARToolbox	0	-1	Oc1cccc2cccnc12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
9.63000011444092	QSARToolbox	0	-1	Oc1cccc2cccnc12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
9.89000034332275	QSARToolbox	0	-1	Oc1cccc2cccnc12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
9.65999984741211	QSARToolbox	0	-1	Oc1cccc2cccnc12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
9.88000011444092	QSARToolbox	0	-1	Oc1cccc2cccnc12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
10.0	QSARToolbox	0	-1	Oc1cccc2cccnc12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
6.5	QSARToolbox	0	-1	Oc1cccc2cccnc12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
9.8129997253418	QSARToolbox	0	-1	Oc1cccc2cccnc12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
9.68	AttenGpKa training set	0	-1	Oc1cccc2cccnc12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
5.017	IUPAC digitized pKa	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
4.91	IUPAC digitized pKa	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
5.11	IUPAC digitized pKa	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
5.09	IUPAC digitized pKa	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
4.88	IUPAC digitized pKa	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
5.13	IUPAC digitized pKa	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
5.0	IUPAC digitized pKa	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
5.1	IUPAC digitized pKa	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
5.02	Datawarrior	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
5.01999998092651	QSARToolbox	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
4.88000011444092	QSARToolbox	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
5.13000011444092	QSARToolbox	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
4.90999984741211	QSARToolbox	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
5.09000015258789	QSARToolbox	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
5.07000017166138	QSARToolbox	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
4.90000009536743	QSARToolbox	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
5.17000007629395	QSARToolbox	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
5.03000020980835	QSARToolbox	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
1.37000000476837	QSARToolbox	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
1.37999999523163	QSARToolbox	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
5.04	AttenGpKa training set	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12	mol2567	Oc1cccc2cccnc12