pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.49	IUPAC digitized pKa	0	-1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	O=C([O-])c1ccccn1	mol3646	O=C(O)c1ccccn1
5.39	IUPAC digitized pKa	0	-1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	O=C([O-])c1ccccn1	mol3646	O=C(O)c1ccccn1
5.32	IUPAC digitized pKa	0	-1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	O=C([O-])c1ccccn1	mol3646	O=C(O)c1ccccn1
5.4	IUPAC digitized pKa	0	-1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	O=C([O-])c1ccccn1	mol3646	O=C(O)c1ccccn1
5.37	IUPAC digitized pKa	0	-1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	O=C([O-])c1ccccn1	mol3646	O=C(O)c1ccccn1
5.23	IUPAC digitized pKa	0	-1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	O=C([O-])c1ccccn1	mol3646	O=C(O)c1ccccn1
5.3	IUPAC digitized pKa	0	-1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	O=C([O-])c1ccccn1	mol3646	O=C(O)c1ccccn1
5.25	IUPAC digitized pKa	0	-1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	O=C([O-])c1ccccn1	mol3646	O=C(O)c1ccccn1
5.8	IUPAC digitized pKa	0	-1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	O=C([O-])c1ccccn1	mol3646	O=C(O)c1ccccn1
5.43	IUPAC digitized pKa	0	-1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	O=C([O-])c1ccccn1	mol3646	O=C(O)c1ccccn1
5.2	IUPAC digitized pKa	0	-1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	O=C([O-])c1ccccn1	mol3646	O=C(O)c1ccccn1
5.3200002	OCHEM	0	-1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	O=C([O-])c1ccccn1	mol3646	O=C(O)c1ccccn1
5.3899998664856	QSARToolbox	0	-1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	O=C([O-])c1ccccn1	mol3646	O=C(O)c1ccccn1
5.375	AttenGpKa training set	0	-1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	O=C([O-])c1ccccn1	mol3646	O=C(O)c1ccccn1
1.01	IUPAC digitized pKa	1	0	O=C(O)c1cccc[nH+]1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	mol3646	O=C(O)c1ccccn1
0.79	IUPAC digitized pKa	1	0	O=C(O)c1cccc[nH+]1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	mol3646	O=C(O)c1ccccn1
1.6	IUPAC digitized pKa	1	0	O=C(O)c1cccc[nH+]1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	mol3646	O=C(O)c1ccccn1
1.06	IUPAC digitized pKa	1	0	O=C(O)c1cccc[nH+]1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	mol3646	O=C(O)c1ccccn1
1.03	IUPAC digitized pKa	1	0	O=C(O)c1cccc[nH+]1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	mol3646	O=C(O)c1ccccn1
1.07	IUPAC digitized pKa	1	0	O=C(O)c1cccc[nH+]1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	mol3646	O=C(O)c1ccccn1
1.36	IUPAC digitized pKa	1	0	O=C(O)c1cccc[nH+]1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	mol3646	O=C(O)c1ccccn1
1.5	IUPAC digitized pKa	1	0	O=C(O)c1cccc[nH+]1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	mol3646	O=C(O)c1ccccn1
-0.84	Datawarrior	1	0	O=C(O)c1cccc[nH+]1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	mol3646	O=C(O)c1ccccn1
1.25	Datawarrior	1	0	O=C(O)c1cccc[nH+]1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	mol3646	O=C(O)c1ccccn1
0.99	OCHEM	1	0	O=C(O)c1cccc[nH+]1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	mol3646	O=C(O)c1ccccn1
0.990000009536743	QSARToolbox	1	0	O=C(O)c1cccc[nH+]1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	mol3646	O=C(O)c1ccccn1
1.255	AttenGpKa training set	1	0	O=C(O)c1cccc[nH+]1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	mol3646	O=C(O)c1ccccn1
-0.8	AttenGpKa training set	1	0	O=C(O)c1cccc[nH+]1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	mol3646	O=C(O)c1ccccn1