pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.3371	IUPAC digitized pKa	0	-1	C[NH+](C)CC(=O)[O-]	CN(C)CC(=O)[O-]	mol5370	CN(C)CC(=O)O
10.1317	IUPAC digitized pKa	0	-1	C[NH+](C)CC(=O)[O-]	CN(C)CC(=O)[O-]	mol5370	CN(C)CC(=O)O
9.94	IUPAC digitized pKa	0	-1	C[NH+](C)CC(=O)[O-]	CN(C)CC(=O)[O-]	mol5370	CN(C)CC(=O)O
9.7583	IUPAC digitized pKa	0	-1	C[NH+](C)CC(=O)[O-]	CN(C)CC(=O)[O-]	mol5370	CN(C)CC(=O)O
9.5803	IUPAC digitized pKa	0	-1	C[NH+](C)CC(=O)[O-]	CN(C)CC(=O)[O-]	mol5370	CN(C)CC(=O)O
9.868	IUPAC digitized pKa	0	-1	C[NH+](C)CC(=O)[O-]	CN(C)CC(=O)[O-]	mol5370	CN(C)CC(=O)O
9.8	IUPAC digitized pKa	0	-1	C[NH+](C)CC(=O)[O-]	CN(C)CC(=O)[O-]	mol5370	CN(C)CC(=O)O
9.88	IUPAC digitized pKa	0	-1	C[NH+](C)CC(=O)[O-]	CN(C)CC(=O)[O-]	mol5370	CN(C)CC(=O)O
9.81	Datawarrior	0	-1	C[NH+](C)CC(=O)[O-]	CN(C)CC(=O)[O-]	mol5370	CN(C)CC(=O)O
9.8100004	OCHEM	0	-1	C[NH+](C)CC(=O)[O-]	CN(C)CC(=O)[O-]	mol5370	CN(C)CC(=O)O
9.80000019073486	QSARToolbox	0	-1	C[NH+](C)CC(=O)[O-]	CN(C)CC(=O)[O-]	mol5370	CN(C)CC(=O)O
9.825	AttenGpKa training set	0	-1	C[NH+](C)CC(=O)[O-]	CN(C)CC(=O)[O-]	mol5370	CN(C)CC(=O)O
2.08	IUPAC digitized pKa	1	0	C[NH+](C)CC(=O)O	C[NH+](C)CC(=O)[O-]	mol5370	CN(C)CC(=O)O
1.94	IUPAC digitized pKa	1	0	C[NH+](C)CC(=O)O	C[NH+](C)CC(=O)[O-]	mol5370	CN(C)CC(=O)O
2.06	IUPAC digitized pKa	1	0	C[NH+](C)CC(=O)O	C[NH+](C)CC(=O)[O-]	mol5370	CN(C)CC(=O)O
1.99	Datawarrior	1	0	C[NH+](C)CC(=O)O	C[NH+](C)CC(=O)[O-]	mol5370	CN(C)CC(=O)O
2.07999992370605	QSARToolbox	1	0	C[NH+](C)CC(=O)O	C[NH+](C)CC(=O)[O-]	mol5370	CN(C)CC(=O)O
2.05999994277954	QSARToolbox	1	0	C[NH+](C)CC(=O)O	C[NH+](C)CC(=O)[O-]	mol5370	CN(C)CC(=O)O