pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.53	IUPAC digitized pKa	0	-1	CC[C@H]([NH3+])C(=O)[O-]	CC[C@H](N)C(=O)[O-]	mol5268	CCC(N)C(=O)O
10.18	IUPAC digitized pKa	0	-1	CC[C@H]([NH3+])C(=O)[O-]	CC[C@H](N)C(=O)[O-]	mol5268	CCC(N)C(=O)O
9.83	IUPAC digitized pKa	0	-1	CC[C@H]([NH3+])C(=O)[O-]	CC[C@H](N)C(=O)[O-]	mol5268	CCC(N)C(=O)O
9.518	IUPAC digitized pKa	0	-1	CC[C@H]([NH3+])C(=O)[O-]	CC[C@H](N)C(=O)[O-]	mol5268	CCC(N)C(=O)O
9.234	IUPAC digitized pKa	0	-1	CC[C@H]([NH3+])C(=O)[O-]	CC[C@H](N)C(=O)[O-]	mol5268	CCC(N)C(=O)O
9.6	IUPAC digitized pKa	0	-1	CC[C@H]([NH3+])C(=O)[O-]	CC[C@H](N)C(=O)[O-]	mol5268	CCC(N)C(=O)O
9.68	IUPAC digitized pKa	0	-1	CC[C@H]([NH3+])C(=O)[O-]	CC[C@H](N)C(=O)[O-]	mol5268	CCC(N)C(=O)O
9.852	IUPAC digitized pKa	0	-1	CC[C@H]([NH3+])C(=O)[O-]	CC[C@H](N)C(=O)[O-]	mol5268	CCC(N)C(=O)O
9.543	IUPAC digitized pKa	0	-1	CC[C@H]([NH3+])C(=O)[O-]	CC[C@H](N)C(=O)[O-]	mol5268	CCC(N)C(=O)O
9.253	IUPAC digitized pKa	0	-1	CC[C@H]([NH3+])C(=O)[O-]	CC[C@H](N)C(=O)[O-]	mol5268	CCC(N)C(=O)O
9.97	IUPAC digitized pKa	0	-1	CC[C@H]([NH3+])C(=O)[O-]	CC[C@H](N)C(=O)[O-]	mol5268	CCC(N)C(=O)O
9.73	IUPAC digitized pKa	0	-1	CC[C@H]([NH3+])C(=O)[O-]	CC[C@H](N)C(=O)[O-]	mol5268	CCC(N)C(=O)O
9.33	IUPAC digitized pKa	0	-1	CC[C@H]([NH3+])C(=O)[O-]	CC[C@H](N)C(=O)[O-]	mol5268	CCC(N)C(=O)O
9.62	IUPAC digitized pKa	0	-1	CC[C@H]([NH3+])C(=O)[O-]	CC[C@H](N)C(=O)[O-]	mol5268	CCC(N)C(=O)O
9.0	IUPAC digitized pKa	0	-1	CC[C@H]([NH3+])C(=O)[O-]	CC[C@H](N)C(=O)[O-]	mol5268	CCC(N)C(=O)O
9.56	IUPAC digitized pKa	0	-1	CC[C@H]([NH3+])C(=O)[O-]	CC[C@H](N)C(=O)[O-]	mol5268	CCC(N)C(=O)O
9.67	Datawarrior	0	-1	CC[C@H]([NH3+])C(=O)[O-]	CC[C@H](N)C(=O)[O-]	mol5268	CCC(N)C(=O)O
9.6700001	OCHEM	0	-1	CC[C@H]([NH3+])C(=O)[O-]	CC[C@H](N)C(=O)[O-]	mol5268	CCC(N)C(=O)O
9.8	OCHEM	0	-1	CC[C@H]([NH3+])C(=O)[O-]	CC[C@H](N)C(=O)[O-]	mol5268	CCC(N)C(=O)O
9.65999984741211	QSARToolbox	0	-1	CC[C@H]([NH3+])C(=O)[O-]	CC[C@H](N)C(=O)[O-]	mol5268	CCC(N)C(=O)O
9.22999954223633	QSARToolbox	0	-1	CC[C@H]([NH3+])C(=O)[O-]	CC[C@H](N)C(=O)[O-]	mol5268	CCC(N)C(=O)O
9.82999992370606	QSARToolbox	0	-1	CC[C@H]([NH3+])C(=O)[O-]	CC[C@H](N)C(=O)[O-]	mol5268	CCC(N)C(=O)O
9.715	AttenGpKa training set	0	-1	CC[C@H]([NH3+])C(=O)[O-]	CC[C@H](N)C(=O)[O-]	mol5268	CCC(N)C(=O)O
2.334	IUPAC digitized pKa	1	0	CC[C@H]([NH3+])C(=O)O	CC[C@H]([NH3+])C(=O)[O-]	mol5268	CCC(N)C(=O)O
2.31	IUPAC digitized pKa	1	0	CC[C@H]([NH3+])C(=O)O	CC[C@H]([NH3+])C(=O)[O-]	mol5268	CCC(N)C(=O)O
2.286	IUPAC digitized pKa	1	0	CC[C@H]([NH3+])C(=O)O	CC[C@H]([NH3+])C(=O)[O-]	mol5268	CCC(N)C(=O)O
2.288	IUPAC digitized pKa	1	0	CC[C@H]([NH3+])C(=O)O	CC[C@H]([NH3+])C(=O)[O-]	mol5268	CCC(N)C(=O)O
2.297	IUPAC digitized pKa	1	0	CC[C@H]([NH3+])C(=O)O	CC[C@H]([NH3+])C(=O)[O-]	mol5268	CCC(N)C(=O)O
2.55	IUPAC digitized pKa	1	0	CC[C@H]([NH3+])C(=O)O	CC[C@H]([NH3+])C(=O)[O-]	mol5268	CCC(N)C(=O)O
2.27	IUPAC digitized pKa	1	0	CC[C@H]([NH3+])C(=O)O	CC[C@H]([NH3+])C(=O)[O-]	mol5268	CCC(N)C(=O)O
2.39	IUPAC digitized pKa	1	0	CC[C@H]([NH3+])C(=O)O	CC[C@H]([NH3+])C(=O)[O-]	mol5268	CCC(N)C(=O)O
2.42	IUPAC digitized pKa	1	0	CC[C@H]([NH3+])C(=O)O	CC[C@H]([NH3+])C(=O)[O-]	mol5268	CCC(N)C(=O)O
2.46	IUPAC digitized pKa	1	0	CC[C@H]([NH3+])C(=O)O	CC[C@H]([NH3+])C(=O)[O-]	mol5268	CCC(N)C(=O)O
2.1	IUPAC digitized pKa	1	0	CC[C@H]([NH3+])C(=O)O	CC[C@H]([NH3+])C(=O)[O-]	mol5268	CCC(N)C(=O)O
2.29	Datawarrior	1	0	CC[C@H]([NH3+])C(=O)O	CC[C@H]([NH3+])C(=O)[O-]	mol5268	CCC(N)C(=O)O
2.287	OCHEM	1	0	CC[C@H]([NH3+])C(=O)O	CC[C@H]([NH3+])C(=O)[O-]	mol5268	CCC(N)C(=O)O
2.28999996185303	QSARToolbox	1	0	CC[C@H]([NH3+])C(=O)O	CC[C@H]([NH3+])C(=O)[O-]	mol5268	CCC(N)C(=O)O
2.54999995231628	QSARToolbox	1	0	CC[C@H]([NH3+])C(=O)O	CC[C@H]([NH3+])C(=O)[O-]	mol5268	CCC(N)C(=O)O
2.30999994277954	QSARToolbox	1	0	CC[C@H]([NH3+])C(=O)O	CC[C@H]([NH3+])C(=O)[O-]	mol5268	CCC(N)C(=O)O
2.29999995231628	QSARToolbox	1	0	CC[C@H]([NH3+])C(=O)O	CC[C@H]([NH3+])C(=O)[O-]	mol5268	CCC(N)C(=O)O