pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.41	IUPAC digitized pKa	0	-1	NC(=O)NCCC[C@H]([NH3+])C(=O)[O-]	NC(=O)NCCC[C@H](N)C(=O)[O-]	mol5337	NC(=O)NCCC[C@H](N)C(=O)O
9.69	IUPAC digitized pKa	0	-1	NC(=O)NCCC[C@H]([NH3+])C(=O)[O-]	NC(=O)NCCC[C@H](N)C(=O)[O-]	mol5337	NC(=O)NCCC[C@H](N)C(=O)O
9.71	IUPAC digitized pKa	0	-1	NC(=O)NCCC[C@H]([NH3+])C(=O)[O-]	NC(=O)NCCC[C@H](N)C(=O)[O-]	mol5337	NC(=O)NCCC[C@H](N)C(=O)O
9.40999984741211	QSARToolbox	0	-1	NC(=O)NCCC[C@H]([NH3+])C(=O)[O-]	NC(=O)NCCC[C@H](N)C(=O)[O-]	mol5337	NC(=O)NCCC[C@H](N)C(=O)O
9.6899995803833	QSARToolbox	0	-1	NC(=O)NCCC[C@H]([NH3+])C(=O)[O-]	NC(=O)NCCC[C@H](N)C(=O)[O-]	mol5337	NC(=O)NCCC[C@H](N)C(=O)O
2.43	IUPAC digitized pKa	1	0	NC(=O)NCCC[C@H]([NH3+])C(=O)O	NC(=O)NCCC[C@H]([NH3+])C(=O)[O-]	mol5337	NC(=O)NCCC[C@H](N)C(=O)O
2.4300000667572	QSARToolbox	1	0	NC(=O)NCCC[C@H]([NH3+])C(=O)O	NC(=O)NCCC[C@H]([NH3+])C(=O)[O-]	mol5337	NC(=O)NCCC[C@H](N)C(=O)O