pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.18	IUPAC digitized pKa	0	-1	CC(C)[C@H](NC(=O)C[NH3+])C(=O)[O-]	CC(C)[C@H](NC(=O)CN)C(=O)[O-]	mol5489	CC(C)[C@H](NC(=O)CN)C(=O)O
8.25	IUPAC digitized pKa	0	-1	CC(C)[C@H](NC(=O)C[NH3+])C(=O)[O-]	CC(C)[C@H](NC(=O)CN)C(=O)[O-]	mol5489	CC(C)[C@H](NC(=O)CN)C(=O)O
8.22	IUPAC digitized pKa	0	-1	CC(C)[C@H](NC(=O)C[NH3+])C(=O)[O-]	CC(C)[C@H](NC(=O)CN)C(=O)[O-]	mol5489	CC(C)[C@H](NC(=O)CN)C(=O)O
8.2	IUPAC digitized pKa	0	-1	CC(C)[C@H](NC(=O)C[NH3+])C(=O)[O-]	CC(C)[C@H](NC(=O)CN)C(=O)[O-]	mol5489	CC(C)[C@H](NC(=O)CN)C(=O)O
8.39	AttenGpKa training set	0	-1	CC(C)[C@H](NC(=O)C[NH3+])C(=O)[O-]	CC(C)[C@H](NC(=O)CN)C(=O)[O-]	mol5489	CC(C)[C@H](NC(=O)CN)C(=O)O
3.15	IUPAC digitized pKa	1	0	CC(C)[C@H](NC(=O)C[NH3+])C(=O)O	CC(C)[C@H](NC(=O)C[NH3+])C(=O)[O-]	mol5489	CC(C)[C@H](NC(=O)CN)C(=O)O
3.17	IUPAC digitized pKa	1	0	CC(C)[C@H](NC(=O)C[NH3+])C(=O)O	CC(C)[C@H](NC(=O)C[NH3+])C(=O)[O-]	mol5489	CC(C)[C@H](NC(=O)CN)C(=O)O
3.26	IUPAC digitized pKa	1	0	CC(C)[C@H](NC(=O)C[NH3+])C(=O)O	CC(C)[C@H](NC(=O)C[NH3+])C(=O)[O-]	mol5489	CC(C)[C@H](NC(=O)CN)C(=O)O