pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.46	IUPAC digitized pKa	0	-1	CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	CC[C@H](C)[C@H](N)C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
10.1	IUPAC digitized pKa	0	-1	CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	CC[C@H](C)[C@H](N)C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
9.758	IUPAC digitized pKa	0	-1	CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	CC[C@H](C)[C@H](N)C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
9.439	IUPAC digitized pKa	0	-1	CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	CC[C@H](C)[C@H](N)C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
9.157	IUPAC digitized pKa	0	-1	CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	CC[C@H](C)[C@H](N)C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
9.74	IUPAC digitized pKa	0	-1	CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	CC[C@H](C)[C@H](N)C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
9.785	IUPAC digitized pKa	0	-1	CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	CC[C@H](C)[C@H](N)C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
9.7	IUPAC digitized pKa	0	-1	CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	CC[C@H](C)[C@H](N)C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
9.86	IUPAC digitized pKa	0	-1	CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	CC[C@H](C)[C@H](N)C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
9.77	Datawarrior	0	-1	CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	CC[C@H](C)[C@H](N)C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
9.76	OCHEM	0	-1	CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	CC[C@H](C)[C@H](N)C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
10.3400001525879	QSARToolbox	0	-1	CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	CC[C@H](C)[C@H](N)C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
10.5299997329712	QSARToolbox	0	-1	CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	CC[C@H](C)[C@H](N)C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
9.68	AttenGpKa training set	0	-1	CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	CC[C@H](C)[C@H](N)C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
2.365	IUPAC digitized pKa	1	0	CC[C@H](C)[C@H]([NH3+])C(=O)O	CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
2.338	IUPAC digitized pKa	1	0	CC[C@H](C)[C@H]([NH3+])C(=O)O	CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
2.318	IUPAC digitized pKa	1	0	CC[C@H](C)[C@H]([NH3+])C(=O)O	CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
2.317	IUPAC digitized pKa	1	0	CC[C@H](C)[C@H]([NH3+])C(=O)O	CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
2.332	IUPAC digitized pKa	1	0	CC[C@H](C)[C@H]([NH3+])C(=O)O	CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
2.3	IUPAC digitized pKa	1	0	CC[C@H](C)[C@H]([NH3+])C(=O)O	CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
2.66	IUPAC digitized pKa	1	0	CC[C@H](C)[C@H]([NH3+])C(=O)O	CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
2.31	Datawarrior	1	0	CC[C@H](C)[C@H]([NH3+])C(=O)O	CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
2.32	OCHEM	1	0	CC[C@H](C)[C@H]([NH3+])C(=O)O	CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
2.3199999332428	QSARToolbox	1	0	CC[C@H](C)[C@H]([NH3+])C(=O)O	CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
2.36	AttenGpKa training set	1	0	CC[C@H](C)[C@H]([NH3+])C(=O)O	CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O