pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.7	OCHEM	1	0	COc1cccc([C@@]2(O)CCCC[C@@H]2C[NH+](C)C)c1	COc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1	mol16293	COc1cccc(C2(O)CCCCC2CN(C)C)c1
8.3	Baltruschat ChEMBL	1	0	COc1cccc([C@@]2(O)CCCC[C@@H]2C[NH+](C)C)c1	COc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1	mol16293	COc1cccc(C2(O)CCCCC2CN(C)C)c1
9.37	Baltruschat ChEMBL	1	0	COc1cccc([C@@]2(O)CCCC[C@@H]2C[NH+](C)C)c1	COc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1	mol16293	COc1cccc(C2(O)CCCCC2CN(C)C)c1
9.4	Baltruschat ChEMBL	1	0	COc1cccc([C@@]2(O)CCCC[C@@H]2C[NH+](C)C)c1	COc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1	mol16293	COc1cccc(C2(O)CCCCC2CN(C)C)c1