pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.454	IUPAC digitized pKa	0	-1	CC(C)C[C@H]([NH3+])C(=O)[O-]	CC(C)C[C@H](N)C(=O)[O-]	mol5412	CC(C)C[C@H](N)C(=O)O
10.095	IUPAC digitized pKa	0	-1	CC(C)C[C@H]([NH3+])C(=O)[O-]	CC(C)C[C@H](N)C(=O)[O-]	mol5412	CC(C)C[C@H](N)C(=O)O
9.744	IUPAC digitized pKa	0	-1	CC(C)C[C@H]([NH3+])C(=O)[O-]	CC(C)C[C@H](N)C(=O)[O-]	mol5412	CC(C)C[C@H](N)C(=O)O
9.434	IUPAC digitized pKa	0	-1	CC(C)C[C@H]([NH3+])C(=O)[O-]	CC(C)C[C@H](N)C(=O)[O-]	mol5412	CC(C)C[C@H](N)C(=O)O
9.142	IUPAC digitized pKa	0	-1	CC(C)C[C@H]([NH3+])C(=O)[O-]	CC(C)C[C@H](N)C(=O)[O-]	mol5412	CC(C)C[C@H](N)C(=O)O
9.74	IUPAC digitized pKa	0	-1	CC(C)C[C@H]([NH3+])C(=O)[O-]	CC(C)C[C@H](N)C(=O)[O-]	mol5412	CC(C)C[C@H](N)C(=O)O
9.68	IUPAC digitized pKa	0	-1	CC(C)C[C@H]([NH3+])C(=O)[O-]	CC(C)C[C@H](N)C(=O)[O-]	mol5412	CC(C)C[C@H](N)C(=O)O
9.54	IUPAC digitized pKa	0	-1	CC(C)C[C@H]([NH3+])C(=O)[O-]	CC(C)C[C@H](N)C(=O)[O-]	mol5412	CC(C)C[C@H](N)C(=O)O
9.92	IUPAC digitized pKa	0	-1	CC(C)C[C@H]([NH3+])C(=O)[O-]	CC(C)C[C@H](N)C(=O)[O-]	mol5412	CC(C)C[C@H](N)C(=O)O
9.6	OCHEM	0	-1	CC(C)C[C@H]([NH3+])C(=O)[O-]	CC(C)C[C@H](N)C(=O)[O-]	mol5412	CC(C)C[C@H](N)C(=O)O
9.61	OCHEM	0	-1	CC(C)C[C@H]([NH3+])C(=O)[O-]	CC(C)C[C@H](N)C(=O)[O-]	mol5412	CC(C)C[C@H](N)C(=O)O
9.77000045776367	QSARToolbox	0	-1	CC(C)C[C@H]([NH3+])C(=O)[O-]	CC(C)C[C@H](N)C(=O)[O-]	mol5412	CC(C)C[C@H](N)C(=O)O
9.61999988555908	QSARToolbox	0	-1	CC(C)C[C@H]([NH3+])C(=O)[O-]	CC(C)C[C@H](N)C(=O)[O-]	mol5412	CC(C)C[C@H](N)C(=O)O
9.69	AttenGpKa training set	0	-1	CC(C)C[C@H]([NH3+])C(=O)[O-]	CC(C)C[C@H](N)C(=O)[O-]	mol5412	CC(C)C[C@H](N)C(=O)O
2.383	IUPAC digitized pKa	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-]	mol5412	CC(C)C[C@H](N)C(=O)O
2.348	IUPAC digitized pKa	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-]	mol5412	CC(C)C[C@H](N)C(=O)O
2.328	IUPAC digitized pKa	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-]	mol5412	CC(C)C[C@H](N)C(=O)O
2.327	IUPAC digitized pKa	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-]	mol5412	CC(C)C[C@H](N)C(=O)O
2.333	IUPAC digitized pKa	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-]	mol5412	CC(C)C[C@H](N)C(=O)O
2.39	IUPAC digitized pKa	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-]	mol5412	CC(C)C[C@H](N)C(=O)O
2.33	OCHEM	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-]	mol5412	CC(C)C[C@H](N)C(=O)O
2.3	OCHEM	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-]	mol5412	CC(C)C[C@H](N)C(=O)O
2.38	OCHEM	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-]	mol5412	CC(C)C[C@H](N)C(=O)O
3.61999988555908	QSARToolbox	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-]	mol5412	CC(C)C[C@H](N)C(=O)O
2.44000005722046	QSARToolbox	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-]	mol5412	CC(C)C[C@H](N)C(=O)O
2.36999988555908	QSARToolbox	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-]	mol5412	CC(C)C[C@H](N)C(=O)O
2.35999989509583	QSARToolbox	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-]	mol5412	CC(C)C[C@H](N)C(=O)O
3.75	QSARToolbox	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-]	mol5412	CC(C)C[C@H](N)C(=O)O
4.21999979019165	QSARToolbox	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-]	mol5412	CC(C)C[C@H](N)C(=O)O
2.34	AttenGpKa training set	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-]	mol5412	CC(C)C[C@H](N)C(=O)O