pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.82000017166138	QSARToolbox	0	-1	O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)Nc1ccccn1)CC(=O)Nc1ccccn1,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)Nc1ccccn1)CC(=O)Nc1ccccn1,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)Nc1ccccn1)CC(=O)Nc1cccc[nH+]1,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)Nc1cccc[nH+]1)CC(=O)Nc1ccccn1	O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)Nc1ccccn1)CC(=O)Nc1ccccn1	mol36150	O=C(O)CN(CCN(CC(=O)O)CC(=O)Nc1ccccn1)CC(=O)Nc1ccccn1