pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.57	OCHEM	1	0	CC(C)[NH2+]C[C@H](O)COc1ccc(COCCOC(C)C)cc1	CC(C)NC[C@H](O)COc1ccc(COCCOC(C)C)cc1	mol107	CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1
9.2	Baltruschat ChEMBL	1	0	CC(C)[NH2+]C[C@H](O)COc1ccc(COCCOC(C)C)cc1	CC(C)NC[C@H](O)COc1ccc(COCCOC(C)C)cc1	mol107	CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1
9.56999969482422	QSARToolbox	1	0	CC(C)[NH2+]C[C@H](O)COc1ccc(COCCOC(C)C)cc1	CC(C)NC[C@H](O)COc1ccc(COCCOC(C)C)cc1	mol107	CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1