pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.72	IUPAC digitized pKa	0	-1	Nc1cccc(C(=O)O)c1,[NH3+]c1cccc(C(=O)[O-])c1	Nc1cccc(C(=O)[O-])c1	mol5258	Nc1cccc(C(=O)O)c1
4.77	IUPAC digitized pKa	0	-1	Nc1cccc(C(=O)O)c1,[NH3+]c1cccc(C(=O)[O-])c1	Nc1cccc(C(=O)[O-])c1	mol5258	Nc1cccc(C(=O)O)c1
4.73	IUPAC digitized pKa	0	-1	Nc1cccc(C(=O)O)c1,[NH3+]c1cccc(C(=O)[O-])c1	Nc1cccc(C(=O)[O-])c1	mol5258	Nc1cccc(C(=O)O)c1
4.744	IUPAC digitized pKa	0	-1	Nc1cccc(C(=O)O)c1,[NH3+]c1cccc(C(=O)[O-])c1	Nc1cccc(C(=O)[O-])c1	mol5258	Nc1cccc(C(=O)O)c1
4.631	IUPAC digitized pKa	0	-1	Nc1cccc(C(=O)O)c1,[NH3+]c1cccc(C(=O)[O-])c1	Nc1cccc(C(=O)[O-])c1	mol5258	Nc1cccc(C(=O)O)c1
4.79	IUPAC digitized pKa	0	-1	Nc1cccc(C(=O)O)c1,[NH3+]c1cccc(C(=O)[O-])c1	Nc1cccc(C(=O)[O-])c1	mol5258	Nc1cccc(C(=O)O)c1
4.74	IUPAC digitized pKa	0	-1	Nc1cccc(C(=O)O)c1,[NH3+]c1cccc(C(=O)[O-])c1	Nc1cccc(C(=O)[O-])c1	mol5258	Nc1cccc(C(=O)O)c1
4.8	IUPAC digitized pKa	0	-1	Nc1cccc(C(=O)O)c1,[NH3+]c1cccc(C(=O)[O-])c1	Nc1cccc(C(=O)[O-])c1	mol5258	Nc1cccc(C(=O)O)c1
4.7	Datawarrior	0	-1	Nc1cccc(C(=O)O)c1,[NH3+]c1cccc(C(=O)[O-])c1	Nc1cccc(C(=O)[O-])c1	mol5258	Nc1cccc(C(=O)O)c1
4.6999998	OCHEM	0	-1	Nc1cccc(C(=O)O)c1,[NH3+]c1cccc(C(=O)[O-])c1	Nc1cccc(C(=O)[O-])c1	mol5258	Nc1cccc(C(=O)O)c1
4.78999996185303	QSARToolbox	0	-1	Nc1cccc(C(=O)O)c1,[NH3+]c1cccc(C(=O)[O-])c1	Nc1cccc(C(=O)[O-])c1	mol5258	Nc1cccc(C(=O)O)c1
4.78	AttenGpKa training set	0	-1	Nc1cccc(C(=O)O)c1,[NH3+]c1cccc(C(=O)[O-])c1	Nc1cccc(C(=O)[O-])c1	mol5258	Nc1cccc(C(=O)O)c1
2.94	IUPAC digitized pKa	1	0	[NH3+]c1cccc(C(=O)O)c1	Nc1cccc(C(=O)O)c1,[NH3+]c1cccc(C(=O)[O-])c1	mol5258	Nc1cccc(C(=O)O)c1
3.08	IUPAC digitized pKa	1	0	[NH3+]c1cccc(C(=O)O)c1	Nc1cccc(C(=O)O)c1,[NH3+]c1cccc(C(=O)[O-])c1	mol5258	Nc1cccc(C(=O)O)c1
3.07	IUPAC digitized pKa	1	0	[NH3+]c1cccc(C(=O)O)c1	Nc1cccc(C(=O)O)c1,[NH3+]c1cccc(C(=O)[O-])c1	mol5258	Nc1cccc(C(=O)O)c1
3.124	IUPAC digitized pKa	1	0	[NH3+]c1cccc(C(=O)O)c1	Nc1cccc(C(=O)O)c1,[NH3+]c1cccc(C(=O)[O-])c1	mol5258	Nc1cccc(C(=O)O)c1
3.168	IUPAC digitized pKa	1	0	[NH3+]c1cccc(C(=O)O)c1	Nc1cccc(C(=O)O)c1,[NH3+]c1cccc(C(=O)[O-])c1	mol5258	Nc1cccc(C(=O)O)c1
3.12	IUPAC digitized pKa	1	0	[NH3+]c1cccc(C(=O)O)c1	Nc1cccc(C(=O)O)c1,[NH3+]c1cccc(C(=O)[O-])c1	mol5258	Nc1cccc(C(=O)O)c1
3.09	Datawarrior	1	0	[NH3+]c1cccc(C(=O)O)c1	Nc1cccc(C(=O)O)c1,[NH3+]c1cccc(C(=O)[O-])c1	mol5258	Nc1cccc(C(=O)O)c1
3.0899999	OCHEM	1	0	[NH3+]c1cccc(C(=O)O)c1	Nc1cccc(C(=O)O)c1,[NH3+]c1cccc(C(=O)[O-])c1	mol5258	Nc1cccc(C(=O)O)c1
3.04999995231628	QSARToolbox	1	0	[NH3+]c1cccc(C(=O)O)c1	Nc1cccc(C(=O)O)c1,[NH3+]c1cccc(C(=O)[O-])c1	mol5258	Nc1cccc(C(=O)O)c1
3.14	AttenGpKa training set	1	0	[NH3+]c1cccc(C(=O)O)c1	Nc1cccc(C(=O)O)c1,[NH3+]c1cccc(C(=O)[O-])c1	mol5258	Nc1cccc(C(=O)O)c1