pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.52999997138977	QSARToolbox	3	2	CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=[OH+])NCC(=O)O	CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	mol37703	CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O