pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.59	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
9.84	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
9.73	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
10.2	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
10.55	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
10.17	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
9.83	Datawarrior	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
9.72	Datawarrior	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
9.7749996	OCHEM	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
9.8	OCHEM	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
9.97000026702881	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
9.38000011444092	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
9.26000022888184	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
9.86999988555908	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
10.0100002288818	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
9.78999996185303	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
9.85000038146973	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
9.73999977111816	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
12.0	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
11.6000003814697	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
9.61499977111816	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
2.35	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-]	mol9060	CC(N)C(=O)O
2.2	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-]	mol9060	CC(N)C(=O)O
2.31	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-]	mol9060	CC(N)C(=O)O
2.39	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-]	mol9060	CC(N)C(=O)O
3.51	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-]	mol9060	CC(N)C(=O)O
2.36	Datawarrior	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-]	mol9060	CC(N)C(=O)O
2.42	Datawarrior	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-]	mol9060	CC(N)C(=O)O
2.3900001	OCHEM	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-]	mol9060	CC(N)C(=O)O
2.3245	OCHEM	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-]	mol9060	CC(N)C(=O)O
2.33999991416931	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-]	mol9060	CC(N)C(=O)O
2.32999992370605	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-]	mol9060	CC(N)C(=O)O
2.34999990463257	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-]	mol9060	CC(N)C(=O)O
2.32699990272522	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-]	mol9060	CC(N)C(=O)O
2.22000002861023	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-]	mol9060	CC(N)C(=O)O
2.3199999332428	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-]	mol9060	CC(N)C(=O)O
2.20000004768372	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-]	mol9060	CC(N)C(=O)O
2.49000000953674	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-]	mol9060	CC(N)C(=O)O
4.57000017166138	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-]	mol9060	CC(N)C(=O)O
4.19999980926514	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-]	mol9060	CC(N)C(=O)O
3.5	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-]	mol9060	CC(N)C(=O)O
2.25999999046326	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-]	mol9060	CC(N)C(=O)O
2.59999990463257	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-]	mol9060	CC(N)C(=O)O