pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.84	OCHEM	0	-1	Nc1cc(C(=O)[O-])ccc1[NH3+],Nc1ccc(C(=O)[O-])cc1[NH3+],Nc1ccc(C(=O)O)cc1N	Nc1ccc(C(=O)[O-])cc1N	mol5976	Nc1ccc(C(=O)O)cc1N
4.93	AttenGpKa training set	0	-1	Nc1cc(C(=O)[O-])ccc1[NH3+],Nc1ccc(C(=O)[O-])cc1[NH3+],Nc1ccc(C(=O)O)cc1N	Nc1ccc(C(=O)[O-])cc1N	mol5976	Nc1ccc(C(=O)O)cc1N
3.49	IUPAC digitized pKa	1	0	Nc1ccc(C(=O)O)cc1[NH3+],Nc1cc(C(=O)O)ccc1[NH3+]	Nc1cc(C(=O)[O-])ccc1[NH3+],Nc1ccc(C(=O)[O-])cc1[NH3+],Nc1ccc(C(=O)O)cc1N	mol5976	Nc1ccc(C(=O)O)cc1N
3.49000000953674	QSARToolbox	1	0	Nc1ccc(C(=O)O)cc1[NH3+],Nc1cc(C(=O)O)ccc1[NH3+]	Nc1cc(C(=O)[O-])ccc1[NH3+],Nc1ccc(C(=O)[O-])cc1[NH3+],Nc1ccc(C(=O)O)cc1N	mol5976	Nc1ccc(C(=O)O)cc1N
1.71000003814697	QSARToolbox	1	0	Nc1ccc(C(=O)O)cc1[NH3+],Nc1cc(C(=O)O)ccc1[NH3+]	Nc1cc(C(=O)[O-])ccc1[NH3+],Nc1ccc(C(=O)[O-])cc1[NH3+],Nc1ccc(C(=O)O)cc1N	mol5976	Nc1ccc(C(=O)O)cc1N
3.39000010490417	QSARToolbox	1	0	Nc1ccc(C(=O)O)cc1[NH3+],Nc1cc(C(=O)O)ccc1[NH3+]	Nc1cc(C(=O)[O-])ccc1[NH3+],Nc1ccc(C(=O)[O-])cc1[NH3+],Nc1ccc(C(=O)O)cc1N	mol5976	Nc1ccc(C(=O)O)cc1N
2.5699999332428	QSARToolbox	1	0	Nc1ccc(C(=O)O)cc1[NH3+],Nc1cc(C(=O)O)ccc1[NH3+]	Nc1cc(C(=O)[O-])ccc1[NH3+],Nc1ccc(C(=O)[O-])cc1[NH3+],Nc1ccc(C(=O)O)cc1N	mol5976	Nc1ccc(C(=O)O)cc1N
-1.25999999046326	QSARToolbox	2	1	[NH3+]c1ccc(C(=O)O)cc1[NH3+]	Nc1ccc(C(=O)O)cc1[NH3+],Nc1cc(C(=O)O)ccc1[NH3+]	mol5976	Nc1ccc(C(=O)O)cc1N