CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles
79-27-6	1,1,2,2-Tetrabromoethane	BrC(Br)C(Br)Br	in vitro CA negative	in vitro CA positive	BrC=C(Br)Br
127-18-4	Tetrachloroethylene	ClC(Cl)=C(Cl)Cl	in vitro CA negative	in vitro CA positive	ClC(Cl)=C(Cl)Cl
75-35-4	Vinylidene Chloride	C=C(Cl)Cl	in vitro CA positive	in vitro CA positive	C=C(Cl)Cl
79-01-6	Trichloroethylene	ClC=C(Cl)Cl	in vitro CA negative	in vitro CA positive	ClC=C(Cl)Cl
62-73-7	Dichlorvos	COP(=O)(OC)OC=C(Cl)Cl	in vitro CA positive	in vitro CA positive	COP(=O)(OC)OC=C(Cl)Cl
87-68-3	Hexachloro-1,3-Butadiene	ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl	in vitro CA positive	in vitro CA positive	ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl