pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.23	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.22	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.21	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.25	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.06	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.08	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.04	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.82	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.499	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.424	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.353	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.293	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.18	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.135	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.085	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.043	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
6.993	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
6.966	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
6.931	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.15	Datawarrior	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.225	OCHEM	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.23000001907349	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.96000003814697	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.28000020980835	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.17000007629395	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.0	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.15999984741211	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
11.1099996566772	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.32999992370606	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.21000003814697	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.07999992370606	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
8.64999961853027	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
10.1700000762939	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.21999979019165	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.2	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O