pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.712	IUPAC digitized pKa	0	-1	C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
10.4462	IUPAC digitized pKa	0	-1	C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
10.2	IUPAC digitized pKa	0	-1	C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
9.9704	IUPAC digitized pKa	0	-1	C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
9.7551	IUPAC digitized pKa	0	-1	C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
10.12	IUPAC digitized pKa	0	-1	C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
10.11	IUPAC digitized pKa	0	-1	C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
10.18	IUPAC digitized pKa	0	-1	C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
10.01	IUPAC digitized pKa	0	-1	C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
10.19	IUPAC digitized pKa	0	-1	C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
10.08	IUPAC digitized pKa	0	-1	C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
10.14	IUPAC digitized pKa	0	-1	C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
9.73	IUPAC digitized pKa	0	-1	C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
10.22	IUPAC digitized pKa	0	-1	C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
10.45	IUPAC digitized pKa	0	-1	C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
9.9	OCHEM	0	-1	C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
10.2200002670288	QSARToolbox	0	-1	C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
10.1800003051758	QSARToolbox	0	-1	C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
10.0200004577637	QSARToolbox	0	-1	C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
10.0900001525879	QSARToolbox	0	-1	C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
10.0100002288818	QSARToolbox	0	-1	C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
7.90000009536743	QSARToolbox	0	-1	C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
10.21	AttenGpKa training set	0	-1	C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
2.21	IUPAC digitized pKa	1	0	C[NH2+]CC(=O)O	C[NH2+]CC(=O)[O-]	mol745	CNCC(=O)O
2.35	IUPAC digitized pKa	1	0	C[NH2+]CC(=O)O	C[NH2+]CC(=O)[O-]	mol745	CNCC(=O)O
2.24	IUPAC digitized pKa	1	0	C[NH2+]CC(=O)O	C[NH2+]CC(=O)[O-]	mol745	CNCC(=O)O
2.12	IUPAC digitized pKa	1	0	C[NH2+]CC(=O)O	C[NH2+]CC(=O)[O-]	mol745	CNCC(=O)O
2.09	IUPAC digitized pKa	1	0	C[NH2+]CC(=O)O	C[NH2+]CC(=O)[O-]	mol745	CNCC(=O)O
2.3	IUPAC digitized pKa	1	0	C[NH2+]CC(=O)O	C[NH2+]CC(=O)[O-]	mol745	CNCC(=O)O
2.34999990463257	QSARToolbox	1	0	C[NH2+]CC(=O)O	C[NH2+]CC(=O)[O-]	mol745	CNCC(=O)O
2.23000001907349	QSARToolbox	1	0	C[NH2+]CC(=O)O	C[NH2+]CC(=O)[O-]	mol745	CNCC(=O)O
2.21000003814697	QSARToolbox	1	0	C[NH2+]CC(=O)O	C[NH2+]CC(=O)[O-]	mol745	CNCC(=O)O
2.25	QSARToolbox	1	0	C[NH2+]CC(=O)O	C[NH2+]CC(=O)[O-]	mol745	CNCC(=O)O
2.24000000953674	QSARToolbox	1	0	C[NH2+]CC(=O)O	C[NH2+]CC(=O)[O-]	mol745	CNCC(=O)O
2.1800000667572	QSARToolbox	1	0	C[NH2+]CC(=O)O	C[NH2+]CC(=O)[O-]	mol745	CNCC(=O)O
1.17999994754791	QSARToolbox	1	0	C[NH2+]CC(=O)O	C[NH2+]CC(=O)[O-]	mol745	CNCC(=O)O