pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.5699997	OCHEM	1	0	C[NH+]1C[C@@H](CO)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21	CN1C[C@@H](CO)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21	mol32644	CN1CC(CO)CC2c3cccc4[nH]cc(c34)CC21
8.19999980926514	QSARToolbox	1	0	C[NH+]1C[C@@H](CO)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21	CN1C[C@@H](CO)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21	mol32644	CN1CC(CO)CC2c3cccc4[nH]cc(c34)CC21