pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.62	Datawarrior	0	-1	CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	CC[C@H](C)[C@H](N)C(=O)[O-]	mol13512	CCC(C)C(N)C(=O)O
9.6949997	OCHEM	0	-1	CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	CC[C@H](C)[C@H](N)C(=O)[O-]	mol13512	CCC(C)C(N)C(=O)O
9.8	OCHEM	0	-1	CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	CC[C@H](C)[C@H](N)C(=O)[O-]	mol13512	CCC(C)C(N)C(=O)O
9.76	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-]	mol13512	CCC(C)C(N)C(=O)O
2.26	Datawarrior	1	0	CC[C@H](C)[C@H]([NH3+])C(=O)O	CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	mol13512	CCC(C)C(N)C(=O)O
2.2850001	OCHEM	1	0	CC[C@H](C)[C@H]([NH3+])C(=O)O	CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	mol13512	CCC(C)C(N)C(=O)O
2.325	OCHEM	1	0	CC[C@H](C)[C@H]([NH3+])C(=O)O	CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	mol13512	CCC(C)C(N)C(=O)O
2.35999989509583	QSARToolbox	1	0	CC[C@H](C)[C@H]([NH3+])C(=O)O	CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	mol13512	CCC(C)C(N)C(=O)O
2.25999999046326	QSARToolbox	1	0	CC[C@H](C)[C@H]([NH3+])C(=O)O	CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	mol13512	CCC(C)C(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-]	mol13512	CCC(C)C(N)C(=O)O