pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.65999984741211	QSARToolbox	-2	-3	O=C([O-])C[C@@H](C(=O)[O-])N(CCN(Cc1cccc[nH+]1)[C@@H](Cc1c[nH]cn1)C(=O)[O-])Cc1ccccn1,O=C([O-])C[C@@H](C(=O)[O-])N(CC[NH+](Cc1ccccn1)[C@@H](Cc1c[nH]cn1)C(=O)[O-])Cc1ccccn1,O=C([O-])C[C@@H](C(=O)[O-])N(CCN(Cc1ccccn1)[C@@H](Cc1c[nH]cn1)C(=O)[O-])Cc1cccc[nH+]1,O=C([O-])C[C@@H](C(=O)[O-])[NH+](CCN(Cc1ccccn1)[C@@H](Cc1c[nH]cn1)C(=O)[O-])Cc1ccccn1,O=C([O-])C[C@@H](C(=O)[O-])N(CCN(Cc1ccccn1)[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-])Cc1ccccn1	O=C([O-])C[C@@H](C(=O)[O-])N(CCN(Cc1ccccn1)[C@@H](Cc1c[nH]cn1)C(=O)[O-])Cc1ccccn1	mol36304	O=C(O)C[C@@H](C(=O)O)N(CCN(Cc1ccccn1)[C@@H](Cc1c[nH]cn1)C(=O)O)Cc1ccccn1