pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.58	OCHEM	1	0	CC(C)[NH2+]C[C@H](O)COc1ccc(CC(N)=O)cc1	CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1	mol31834	CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
9.60000038146973	QSARToolbox	1	0	CC(C)[NH2+]C[C@H](O)COc1ccc(CC(N)=O)cc1	CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1	mol31834	CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1