pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.6399998664856	QSARToolbox	1	0	O=C([O-])C[NH+]1CC[NH+](CC(=O)[O-])CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC[NH+](CC(=O)[O-])CC1	O=C([O-])CN1CC[NH+](CC(=O)[O-])CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC[NH+](CC(=O)[O-])CC1,O=C([O-])C[NH+]1CCN(Cc2ccc([N+](=O)[O-])cc2)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,O=C([O-])CN1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1	mol36170	O=C(O)CN1CCN(CC(=O)O)CCN(Cc2ccc([N+](=O)[O-])cc2)CCN(CC(=O)O)CC1