pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.98	OCHEM	1	0	C[C@@H](Cc1ccc(C(C)(C)C)cc1)C[NH+]1C[C@@H](C)O[C@@H](C)C1	C[C@@H](Cc1ccc(C(C)(C)C)cc1)CN1C[C@@H](C)O[C@@H](C)C1	mol31779	CC(Cc1ccc(C(C)(C)C)cc1)CN1C[C@@H](C)O[C@@H](C)C1
7.34	OCHEM	1	0	C[C@@H](Cc1ccc(C(C)(C)C)cc1)C[NH+]1C[C@@H](C)O[C@@H](C)C1	C[C@@H](Cc1ccc(C(C)(C)C)cc1)CN1C[C@@H](C)O[C@@H](C)C1	mol31779	CC(Cc1ccc(C(C)(C)C)cc1)CN1C[C@@H](C)O[C@@H](C)C1
7.34000015258789	QSARToolbox	1	0	C[C@@H](Cc1ccc(C(C)(C)C)cc1)C[NH+]1C[C@@H](C)O[C@@H](C)C1	C[C@@H](Cc1ccc(C(C)(C)C)cc1)CN1C[C@@H](C)O[C@@H](C)C1	mol31779	CC(Cc1ccc(C(C)(C)C)cc1)CN1C[C@@H](C)O[C@@H](C)C1