pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.49	IUPAC digitized pKa	0	-1	C[NH+](C)c1ccccc1C(=O)[O-]	CN(C)c1ccccc1C(=O)[O-]	mol5254	CN(C)c1ccccc1C(=O)O
8.51	IUPAC digitized pKa	0	-1	C[NH+](C)c1ccccc1C(=O)[O-]	CN(C)c1ccccc1C(=O)[O-]	mol5254	CN(C)c1ccccc1C(=O)O
8.46	Datawarrior	0	-1	C[NH+](C)c1ccccc1C(=O)[O-]	CN(C)c1ccccc1C(=O)[O-]	mol5254	CN(C)c1ccccc1C(=O)O
8.42000007629395	QSARToolbox	0	-1	C[NH+](C)c1ccccc1C(=O)[O-]	CN(C)c1ccccc1C(=O)[O-]	mol5254	CN(C)c1ccccc1C(=O)O
8.53	AttenGpKa training set	0	-1	C[NH+](C)c1ccccc1C(=O)[O-]	CN(C)c1ccccc1C(=O)[O-]	mol5254	CN(C)c1ccccc1C(=O)O
1.4	IUPAC digitized pKa	1	0	C[NH+](C)c1ccccc1C(=O)O	C[NH+](C)c1ccccc1C(=O)[O-]	mol5254	CN(C)c1ccccc1C(=O)O
1.39999997615814	QSARToolbox	1	0	C[NH+](C)c1ccccc1C(=O)O	C[NH+](C)c1ccccc1C(=O)[O-]	mol5254	CN(C)c1ccccc1C(=O)O
1.54	AttenGpKa training set	1	0	C[NH+](C)c1ccccc1C(=O)O	C[NH+](C)c1ccccc1C(=O)[O-]	mol5254	CN(C)c1ccccc1C(=O)O