pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.28	IUPAC digitized pKa	0	-1	CC(C)C[C@H]([NH3+])C(=O)NCC(=O)[O-]	CC(C)C[C@H](N)C(=O)NCC(=O)[O-]	mol5380	CC(C)C[C@H](N)C(=O)NCC(=O)O
8.0	IUPAC digitized pKa	0	-1	CC(C)C[C@H]([NH3+])C(=O)NCC(=O)[O-]	CC(C)C[C@H](N)C(=O)NCC(=O)[O-]	mol5380	CC(C)C[C@H](N)C(=O)NCC(=O)O
7.65	IUPAC digitized pKa	0	-1	CC(C)C[C@H]([NH3+])C(=O)NCC(=O)[O-]	CC(C)C[C@H](N)C(=O)NCC(=O)[O-]	mol5380	CC(C)C[C@H](N)C(=O)NCC(=O)O
8.13	IUPAC digitized pKa	0	-1	CC(C)C[C@H]([NH3+])C(=O)NCC(=O)[O-]	CC(C)C[C@H](N)C(=O)NCC(=O)[O-]	mol5380	CC(C)C[C@H](N)C(=O)NCC(=O)O
7.96	AttenGpKa training set	0	-1	CC(C)C[C@H]([NH3+])C(=O)NCC(=O)[O-]	CC(C)C[C@H](N)C(=O)NCC(=O)[O-]	mol5380	CC(C)C[C@H](N)C(=O)NCC(=O)O
3.25	IUPAC digitized pKa	1	0	CC(C)C[C@H]([NH3+])C(=O)NCC(=O)O	CC(C)C[C@H]([NH3+])C(=O)NCC(=O)[O-]	mol5380	CC(C)C[C@H](N)C(=O)NCC(=O)O
3.19	IUPAC digitized pKa	1	0	CC(C)C[C@H]([NH3+])C(=O)NCC(=O)O	CC(C)C[C@H]([NH3+])C(=O)NCC(=O)[O-]	mol5380	CC(C)C[C@H](N)C(=O)NCC(=O)O
3.15	IUPAC digitized pKa	1	0	CC(C)C[C@H]([NH3+])C(=O)NCC(=O)O	CC(C)C[C@H]([NH3+])C(=O)NCC(=O)[O-]	mol5380	CC(C)C[C@H](N)C(=O)NCC(=O)O
3.1800000667572	QSARToolbox	1	0	CC(C)C[C@H]([NH3+])C(=O)NCC(=O)O	CC(C)C[C@H]([NH3+])C(=O)NCC(=O)[O-]	mol5380	CC(C)C[C@H](N)C(=O)NCC(=O)O