CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles	Reference 
6165-51-1	Benzene, 1,4-dimethyl-2-(1-phenylethyl)-	CC(c1ccccc1)c1cc(C)ccc1C	in vitro CA negative	in vitro CA positive	Cc1ccc(C)cc1C(C)(c1ccccc1)OO; Cc1cc(O)c(C)cc1C(C)(c1ccccc1)OO; Cc1ccc(C)cc1C(C)(c1ccc(O)cc1)OO	NIHS Japan