pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.874	IUPAC digitized pKa	0	-1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	Nc1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
4.85	IUPAC digitized pKa	0	-1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	Nc1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
4.88	IUPAC digitized pKa	0	-1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	Nc1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
4.699	IUPAC digitized pKa	0	-1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	Nc1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
4.853	IUPAC digitized pKa	0	-1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	Nc1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
4.89	IUPAC digitized pKa	0	-1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	Nc1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
4.74	IUPAC digitized pKa	0	-1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	Nc1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
4.72	IUPAC digitized pKa	0	-1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	Nc1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
4.672	IUPAC digitized pKa	0	-1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	Nc1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
4.73	IUPAC digitized pKa	0	-1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	Nc1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
4.68	IUPAC digitized pKa	0	-1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	Nc1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
4.6	IUPAC digitized pKa	0	-1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	Nc1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
4.84	Datawarrior	0	-1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	Nc1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
4.67	OCHEM	0	-1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	Nc1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
4.8400002	OCHEM	0	-1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	Nc1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
4.92000007629395	QSARToolbox	0	-1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	Nc1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
4.9	AttenGpKa training set	0	-1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	Nc1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
2.501	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(=O)O)cc1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
2.45	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(=O)O)cc1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
2.504	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(=O)O)cc1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
2.6	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(=O)O)cc1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
2.537	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(=O)O)cc1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
2.413	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(=O)O)cc1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
2.38	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(=O)O)cc1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
2.43	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(=O)O)cc1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
2.41	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(=O)O)cc1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
2.222	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(=O)O)cc1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
2.62	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(=O)O)cc1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
2.204	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(=O)O)cc1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
2.4100001	OCHEM	1	0	[NH3+]c1ccc(C(=O)O)cc1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
2.3199999332428	QSARToolbox	1	0	[NH3+]c1ccc(C(=O)O)cc1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
2.42	AttenGpKa training set	1	0	[NH3+]c1ccc(C(=O)O)cc1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1