pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.804	IUPAC digitized pKa	0	-1	Nc1ccccc1C(=O)O,[NH3+]c1ccccc1C(=O)[O-]	Nc1ccccc1C(=O)[O-]	mol5253	Nc1ccccc1C(=O)O
4.946	IUPAC digitized pKa	0	-1	Nc1ccccc1C(=O)O,[NH3+]c1ccccc1C(=O)[O-]	Nc1ccccc1C(=O)[O-]	mol5253	Nc1ccccc1C(=O)O
4.95	IUPAC digitized pKa	0	-1	Nc1ccccc1C(=O)O,[NH3+]c1ccccc1C(=O)[O-]	Nc1ccccc1C(=O)[O-]	mol5253	Nc1ccccc1C(=O)O
4.8	IUPAC digitized pKa	0	-1	Nc1ccccc1C(=O)O,[NH3+]c1ccccc1C(=O)[O-]	Nc1ccccc1C(=O)[O-]	mol5253	Nc1ccccc1C(=O)O
4.89	IUPAC digitized pKa	0	-1	Nc1ccccc1C(=O)O,[NH3+]c1ccccc1C(=O)[O-]	Nc1ccccc1C(=O)[O-]	mol5253	Nc1ccccc1C(=O)O
4.97	IUPAC digitized pKa	0	-1	Nc1ccccc1C(=O)O,[NH3+]c1ccccc1C(=O)[O-]	Nc1ccccc1C(=O)[O-]	mol5253	Nc1ccccc1C(=O)O
4.85	IUPAC digitized pKa	0	-1	Nc1ccccc1C(=O)O,[NH3+]c1ccccc1C(=O)[O-]	Nc1ccccc1C(=O)[O-]	mol5253	Nc1ccccc1C(=O)O
4.86	IUPAC digitized pKa	0	-1	Nc1ccccc1C(=O)O,[NH3+]c1ccccc1C(=O)[O-]	Nc1ccccc1C(=O)[O-]	mol5253	Nc1ccccc1C(=O)O
4.87	Datawarrior	0	-1	Nc1ccccc1C(=O)O,[NH3+]c1ccccc1C(=O)[O-]	Nc1ccccc1C(=O)[O-]	mol5253	Nc1ccccc1C(=O)O
4.79	OCHEM	0	-1	Nc1ccccc1C(=O)O,[NH3+]c1ccccc1C(=O)[O-]	Nc1ccccc1C(=O)[O-]	mol5253	Nc1ccccc1C(=O)O
4.8699999	OCHEM	0	-1	Nc1ccccc1C(=O)O,[NH3+]c1ccccc1C(=O)[O-]	Nc1ccccc1C(=O)[O-]	mol5253	Nc1ccccc1C(=O)O
4.98000001907349	QSARToolbox	0	-1	Nc1ccccc1C(=O)O,[NH3+]c1ccccc1C(=O)[O-]	Nc1ccccc1C(=O)[O-]	mol5253	Nc1ccccc1C(=O)O
4.80000019073486	QSARToolbox	0	-1	Nc1ccccc1C(=O)O,[NH3+]c1ccccc1C(=O)[O-]	Nc1ccccc1C(=O)[O-]	mol5253	Nc1ccccc1C(=O)O
2.087	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1C(=O)O	Nc1ccccc1C(=O)O,[NH3+]c1ccccc1C(=O)[O-]	mol5253	Nc1ccccc1C(=O)O
2.108	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1C(=O)O	Nc1ccccc1C(=O)O,[NH3+]c1ccccc1C(=O)[O-]	mol5253	Nc1ccccc1C(=O)O
2.05	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1C(=O)O	Nc1ccccc1C(=O)O,[NH3+]c1ccccc1C(=O)[O-]	mol5253	Nc1ccccc1C(=O)O
2.14	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1C(=O)O	Nc1ccccc1C(=O)O,[NH3+]c1ccccc1C(=O)[O-]	mol5253	Nc1ccccc1C(=O)O
2.1	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1C(=O)O	Nc1ccccc1C(=O)O,[NH3+]c1ccccc1C(=O)[O-]	mol5253	Nc1ccccc1C(=O)O
2.09	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1C(=O)O	Nc1ccccc1C(=O)O,[NH3+]c1ccccc1C(=O)[O-]	mol5253	Nc1ccccc1C(=O)O
2.17	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1C(=O)O	Nc1ccccc1C(=O)O,[NH3+]c1ccccc1C(=O)[O-]	mol5253	Nc1ccccc1C(=O)O
2.08	Datawarrior	1	0	[NH3+]c1ccccc1C(=O)O	Nc1ccccc1C(=O)O,[NH3+]c1ccccc1C(=O)[O-]	mol5253	Nc1ccccc1C(=O)O
2.95	OCHEM	1	0	[NH3+]c1ccccc1C(=O)O	Nc1ccccc1C(=O)O,[NH3+]c1ccccc1C(=O)[O-]	mol5253	Nc1ccccc1C(=O)O
2.0799999	OCHEM	1	0	[NH3+]c1ccccc1C(=O)O	Nc1ccccc1C(=O)O,[NH3+]c1ccccc1C(=O)[O-]	mol5253	Nc1ccccc1C(=O)O