pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.91000008583069	QSARToolbox	4	3	NCCCC[C@@H](NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@@H](CCCC[NH3+])NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O	[NH3+]CCCC[C@H](NC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-]	mol37709	NCCCC[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)O