CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles
117-39-5	Quercetin	Oc1ccc(C2=C(O)C(=O)c3c(cc(O)cc3O)O2)cc1O	in vitro CA positive	in vitro CA positive	Oc1ccc(C2=C(O)C(=O)c3c(cc(O)cc3O)O2)cc1O