pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.84999990463257	QSARToolbox	3	2	[NH3+]CCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)O	[NH3+]CCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-]	mol29469	NCCCC[C@H](N)C(=O)N[C@H](CCCCN)C(=O)O
2.85	AttenGpKa training set	3	2	[NH3+]CCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)O	[NH3+]CCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-]	mol29469	NCCCC[C@H](N)C(=O)N[C@H](CCCCN)C(=O)O