pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.1700001	OCHEM	0	-1	C[NH+]1C[C@@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21	CN1C[C@@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21	mol32348	CN1CC(C(=O)O)C=C2c3cccc4[nH]cc(c34)CC21
6.32000017166138	QSARToolbox	0	-1	C[NH+]1C[C@@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21	CN1C[C@@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21	mol32348	CN1CC(C(=O)O)C=C2c3cccc4[nH]cc(c34)CC21
3.2650001	OCHEM	1	0	C[NH+]1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	C[NH+]1C[C@@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21	mol32348	CN1CC(C(=O)O)C=C2c3cccc4[nH]cc(c34)CC21
3.44000005722046	QSARToolbox	1	0	C[NH+]1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	C[NH+]1C[C@@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21	mol32348	CN1CC(C(=O)O)C=C2c3cccc4[nH]cc(c34)CC21