pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.0500002	OCHEM	1	0	COc1ccc2c3c1O[C@@H]1[C@H](O)C=C[C@@H]4[C@@H](C2)[NH+](C)CC[C@@]341	COc1ccc2c3c1O[C@@H]1[C@H](O)C=C[C@@H]4[C@@H](C2)N(C)CC[C@@]341	mol32660	COc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341
8.21000003814697	QSARToolbox	1	0	COc1ccc2c3c1O[C@@H]1[C@H](O)C=C[C@@H]4[C@@H](C2)[NH+](C)CC[C@@]341	COc1ccc2c3c1O[C@@H]1[C@H](O)C=C[C@@H]4[C@@H](C2)N(C)CC[C@@]341	mol32660	COc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341