pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.5	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc(O)c1O	O=[N+]([O-])c1cccc([O-])c1O,O=[N+]([O-])c1cccc(O)c1[O-]	mol9652	O=[N+]([O-])c1cccc(O)c1O
6.49	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc(O)c1O	O=[N+]([O-])c1cccc([O-])c1O,O=[N+]([O-])c1cccc(O)c1[O-]	mol9652	O=[N+]([O-])c1cccc(O)c1O
6.76	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc(O)c1O	O=[N+]([O-])c1cccc([O-])c1O,O=[N+]([O-])c1cccc(O)c1[O-]	mol9652	O=[N+]([O-])c1cccc(O)c1O
6.64	Datawarrior	0	-1	O=[N+]([O-])c1cccc(O)c1O	O=[N+]([O-])c1cccc([O-])c1O,O=[N+]([O-])c1cccc(O)c1[O-]	mol9652	O=[N+]([O-])c1cccc(O)c1O
6.68	OCHEM	0	-1	O=[N+]([O-])c1cccc(O)c1O	O=[N+]([O-])c1cccc([O-])c1O,O=[N+]([O-])c1cccc(O)c1[O-]	mol9652	O=[N+]([O-])c1cccc(O)c1O
6.6399999	OCHEM	0	-1	O=[N+]([O-])c1cccc(O)c1O	O=[N+]([O-])c1cccc([O-])c1O,O=[N+]([O-])c1cccc(O)c1[O-]	mol9652	O=[N+]([O-])c1cccc(O)c1O
6.6525	AttenGpKa training set	0	-1	O=[N+]([O-])c1cccc(O)c1O	O=[N+]([O-])c1cccc([O-])c1O,O=[N+]([O-])c1cccc(O)c1[O-]	mol9652	O=[N+]([O-])c1cccc(O)c1O
11.48	IUPAC digitized pKa	-1	-2	O=[N+]([O-])c1cccc([O-])c1O,O=[N+]([O-])c1cccc(O)c1[O-]	O=[N+]([O-])c1cccc([O-])c1[O-]	mol9652	O=[N+]([O-])c1cccc(O)c1O
11.83	IUPAC digitized pKa	-1	-2	O=[N+]([O-])c1cccc([O-])c1O,O=[N+]([O-])c1cccc(O)c1[O-]	O=[N+]([O-])c1cccc([O-])c1[O-]	mol9652	O=[N+]([O-])c1cccc(O)c1O
11.78	IUPAC digitized pKa	-1	-2	O=[N+]([O-])c1cccc([O-])c1O,O=[N+]([O-])c1cccc(O)c1[O-]	O=[N+]([O-])c1cccc([O-])c1[O-]	mol9652	O=[N+]([O-])c1cccc(O)c1O
11.8	OCHEM	-1	-2	O=[N+]([O-])c1cccc([O-])c1O,O=[N+]([O-])c1cccc(O)c1[O-]	O=[N+]([O-])c1cccc([O-])c1[O-]	mol9652	O=[N+]([O-])c1cccc(O)c1O
11.4799995422363	QSARToolbox	-1	-2	O=[N+]([O-])c1cccc([O-])c1O,O=[N+]([O-])c1cccc(O)c1[O-]	O=[N+]([O-])c1cccc([O-])c1[O-]	mol9652	O=[N+]([O-])c1cccc(O)c1O
11.48666667	AttenGpKa training set	-1	-2	O=[N+]([O-])c1cccc([O-])c1O,O=[N+]([O-])c1cccc(O)c1[O-]	O=[N+]([O-])c1cccc([O-])c1[O-]	mol9652	O=[N+]([O-])c1cccc(O)c1O