pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.65	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)N1CCC[C@H]1C(=O)[O-]	NCC(=O)N1CCC[C@H]1C(=O)[O-]	mol5468	NCC(=O)N1CCC[C@H]1C(=O)O
8.48	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)N1CCC[C@H]1C(=O)[O-]	NCC(=O)N1CCC[C@H]1C(=O)[O-]	mol5468	NCC(=O)N1CCC[C@H]1C(=O)O
8.5	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)N1CCC[C@H]1C(=O)[O-]	NCC(=O)N1CCC[C@H]1C(=O)[O-]	mol5468	NCC(=O)N1CCC[C@H]1C(=O)O
8.55	AttenGpKa training set	0	-1	[NH3+]CC(=O)N1CCC[C@H]1C(=O)[O-]	NCC(=O)N1CCC[C@H]1C(=O)[O-]	mol5468	NCC(=O)N1CCC[C@H]1C(=O)O
2.81	IUPAC digitized pKa	1	0	[NH3+]CC(=O)N1CCC[C@H]1C(=O)O	[NH3+]CC(=O)N1CCC[C@H]1C(=O)[O-]	mol5468	NCC(=O)N1CCC[C@H]1C(=O)O
2.97	IUPAC digitized pKa	1	0	[NH3+]CC(=O)N1CCC[C@H]1C(=O)O	[NH3+]CC(=O)N1CCC[C@H]1C(=O)[O-]	mol5468	NCC(=O)N1CCC[C@H]1C(=O)O
2.84	AttenGpKa training set	1	0	[NH3+]CC(=O)N1CCC[C@H]1C(=O)O	[NH3+]CC(=O)N1CCC[C@H]1C(=O)[O-]	mol5468	NCC(=O)N1CCC[C@H]1C(=O)O