pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.8600001335144	QSARToolbox	3	2	C[NH+](C)[C@H]1[C@@H](O)[C@@H]([NH+](C)C)[C@@H](O)[C@@H]([NH+](C)C)[C@H]1O	CN(C)[C@H]1[C@@H](O)[C@@H]([NH+](C)C)[C@@H](O)[C@@H]([NH+](C)C)[C@H]1O	mol36254	CN(C)[C@H]1[C@@H](O)[C@@H](N(C)C)[C@@H](O)[C@@H](N(C)C)[C@H]1O
5.8899998664856	QSARToolbox	3	2	C[NH+](C)[C@H]1[C@@H](O)[C@@H]([NH+](C)C)[C@@H](O)[C@@H]([NH+](C)C)[C@H]1O	CN(C)[C@H]1[C@@H](O)[C@@H]([NH+](C)C)[C@@H](O)[C@@H]([NH+](C)C)[C@H]1O	mol36254	CN(C)[C@H]1[C@@H](O)[C@@H](N(C)C)[C@@H](O)[C@@H](N(C)C)[C@H]1O