pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.508	IUPAC digitized pKa	0	-1	CCC[C@H]([NH3+])C(=O)[O-]	CCC[C@H](N)C(=O)[O-]	mol5424	CCC[C@H](N)C(=O)O
10.154	IUPAC digitized pKa	0	-1	CCC[C@H]([NH3+])C(=O)[O-]	CCC[C@H](N)C(=O)[O-]	mol5424	CCC[C@H](N)C(=O)O
9.808	IUPAC digitized pKa	0	-1	CCC[C@H]([NH3+])C(=O)[O-]	CCC[C@H](N)C(=O)[O-]	mol5424	CCC[C@H](N)C(=O)O
9.49	IUPAC digitized pKa	0	-1	CCC[C@H]([NH3+])C(=O)[O-]	CCC[C@H](N)C(=O)[O-]	mol5424	CCC[C@H](N)C(=O)O
9.198	IUPAC digitized pKa	0	-1	CCC[C@H]([NH3+])C(=O)[O-]	CCC[C@H](N)C(=O)[O-]	mol5424	CCC[C@H](N)C(=O)O
9.78	IUPAC digitized pKa	0	-1	CCC[C@H]([NH3+])C(=O)[O-]	CCC[C@H](N)C(=O)[O-]	mol5424	CCC[C@H](N)C(=O)O
9.869	IUPAC digitized pKa	0	-1	CCC[C@H]([NH3+])C(=O)[O-]	CCC[C@H](N)C(=O)[O-]	mol5424	CCC[C@H](N)C(=O)O
9.87	IUPAC digitized pKa	0	-1	CCC[C@H]([NH3+])C(=O)[O-]	CCC[C@H](N)C(=O)[O-]	mol5424	CCC[C@H](N)C(=O)O
9.785	AttenGpKa training set	0	-1	CCC[C@H]([NH3+])C(=O)[O-]	CCC[C@H](N)C(=O)[O-]	mol5424	CCC[C@H](N)C(=O)O
2.376	IUPAC digitized pKa	1	0	CCC[C@H]([NH3+])C(=O)O	CCC[C@H]([NH3+])C(=O)[O-]	mol5424	CCC[C@H](N)C(=O)O
2.34	IUPAC digitized pKa	1	0	CCC[C@H]([NH3+])C(=O)O	CCC[C@H]([NH3+])C(=O)[O-]	mol5424	CCC[C@H](N)C(=O)O
2.318	IUPAC digitized pKa	1	0	CCC[C@H]([NH3+])C(=O)O	CCC[C@H]([NH3+])C(=O)[O-]	mol5424	CCC[C@H](N)C(=O)O
2.309	IUPAC digitized pKa	1	0	CCC[C@H]([NH3+])C(=O)O	CCC[C@H]([NH3+])C(=O)[O-]	mol5424	CCC[C@H](N)C(=O)O
2.313	IUPAC digitized pKa	1	0	CCC[C@H]([NH3+])C(=O)O	CCC[C@H]([NH3+])C(=O)[O-]	mol5424	CCC[C@H](N)C(=O)O
2.3	IUPAC digitized pKa	1	0	CCC[C@H]([NH3+])C(=O)O	CCC[C@H]([NH3+])C(=O)[O-]	mol5424	CCC[C@H](N)C(=O)O
2.36	AttenGpKa training set	1	0	CCC[C@H]([NH3+])C(=O)O	CCC[C@H]([NH3+])C(=O)[O-]	mol5424	CCC[C@H](N)C(=O)O