pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.8	Organic Oxygen Acids and Nitrogen Bases	0	-1	[NH3+]c1ccc(C(=O)NCC(=O)[O-])cc1,Nc1ccc(C(=O)NCC(=O)O)cc1	Nc1ccc(C(=O)NCC(=O)[O-])cc1	mol21749	Nc1ccc(C(=O)NCC(=O)O)cc1
4.48999977111816	QSARToolbox	0	-1	[NH3+]c1ccc(C(=O)NCC(=O)[O-])cc1,Nc1ccc(C(=O)NCC(=O)O)cc1	Nc1ccc(C(=O)NCC(=O)[O-])cc1	mol21749	Nc1ccc(C(=O)NCC(=O)O)cc1
3.93	AttenGpKa training set	0	-1	[NH3+]c1ccc(C(=O)NCC(=O)[O-])cc1,Nc1ccc(C(=O)NCC(=O)O)cc1	Nc1ccc(C(=O)NCC(=O)[O-])cc1	mol21749	Nc1ccc(C(=O)NCC(=O)O)cc1
3.19	AttenGpKa training set	0	-1	[NH3+]c1ccc(C(=O)NCC(=O)[O-])cc1,Nc1ccc(C(=O)NCC(=O)O)cc1	Nc1ccc(C(=O)NCC(=O)[O-])cc1	mol21749	Nc1ccc(C(=O)NCC(=O)O)cc1