CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles
56-23-5	Carbon-Tetrachloride	ClC(Cl)(Cl)Cl	in vitro CA negative	in vitro CA negative	ClC(Cl)(Cl)Cl
72-43-5	Methoxychlor	COc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1	in vitro CA negative	in vitro CA negative	COc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1; COc1ccc(C(c2ccc(O)cc2)C(Cl)(Cl)Cl)cc1; COc1ccc(C(C(Cl)Cl)c2ccc(OC)cc2)cc1; Oc1ccc(C(c2ccc(O)cc2)C(Cl)(Cl)Cl)cc1; COc1ccc(C(c2ccc(O)c(O)c2)C(Cl)(Cl)Cl)cc1
75-09-2	methylene_chloride	ClCCl	in vitro CA negative	in vitro CA positive	ClCCl
75-34-3	1,1-Dichloroethane	CC(Cl)Cl	in vitro CA negative	in vitro CA positive	CC(Cl)Cl
79-27-6	1,1,2,2-Tetrabromoethane	BrC(Br)C(Br)Br	in vitro CA negative	in vitro CA positive	BrC(Br)C(Br)Br
98-08-8	Benzotrifluoride	FC(F)(F)c1ccccc1	in vitro CA negative	in vitro CA negative	FC(F)(F)c1ccccc1; Oc1ccc(C(F)(F)F)cc1; Oc1cccc(C(F)(F)F)c1
115-32-2	Trichloroethanol, 1,1-Bis(Parachlorophenyl)2,2,2-	OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl	in vitro CA negative	in vitro CA negative	OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl; OC(C(Cl)Cl)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
127-18-4	Tetrachloroethylene	ClC(Cl)=C(Cl)Cl	in vitro CA negative	in vitro CA positive	O=C(Cl)C(Cl)(Cl)Cl
422-05-9	Pentafluoropropanol	OCC(F)(F)C(F)(F)F	in vitro CA negative	in vitro CA negative	OCC(F)(F)C(F)(F)F; O=CC(F)(F)C(F)(F)F; OC(=O)C(F)(F)C(F)(F)F
1582-09-8	trifluralin	CCCN(CCC)c1c(N(=O)=O)cc(C(F)(F)F)cc1N(=O)=O	in vitro CA negative	in vitro CA negative	CCCN(CCC)c1c(N(=O)=O)cc(C(F)(F)F)cc1N(=O)=O; CCCN(CCC)c1c(N(=O)=O)cc(C(F)(F)F)cc1N; CCCNc1c(N(=O)=O)cc(C(F)(F)F)cc1N(=O)=O; CCCNc1c(N(=O)=O)cc(C(F)(F)F)cc1N; Nc1c(N(=O)=O)cc(C(F)(F)F)cc1N(=O)=O
75-25-2	Tribromomethane	BrC(Br)Br	in vitro CA positive	in vitro CA positive	BrC(Br)Br
75-35-4	Vinylidene Chloride	C=C(Cl)Cl	in vitro CA positive	in vitro CA positive	O=CC(Cl)Cl
124-48-1	Dibromochloromethane	ClC(Br)Br	in vitro CA positive	in vitro CA positive	ClC(Br)Br
79-01-6	Trichloroethylene	ClC=C(Cl)Cl	in vitro CA negative	in vitro CA positive	O=C(Cl)C(Cl)Cl
75-45-6	chlorodifluoromethane	FC(F)Cl	in vitro CA negative	in vitro CA positive	FC(F)Cl
68134-22-5	butanamide, n-(2,3-dihydro-2-oxo-1h-benzimidazol-5-yl)-3-oxo-2-[[2-(trifluoromethyl)phenyl]azo]-	CC(=O)C(C(=O)Nc1ccc2c(c1)NC(=O)N2)N=Nc1ccccc1C(F)(F)F	in vitro CA negative	in vitro CA negative	CC(=O)C(C(=O)Nc1ccc2c(c1)NC(=O)N2)N=Nc1ccccc1C(F)(F)F
52-68-6	Trichlorfon	COP(=O)(C(O)C(Cl)(Cl)Cl)OC	in vitro CA positive	in vitro CA positive	COP(=O)(C(O)C(Cl)(Cl)Cl)OC
73-48-3	Bendroflumethiazide	NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O	in vitro CA positive	in vitro CA negative	NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O; NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(C(O)c1ccccc1)NS2(=O)=O; NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1cccc(O)c1)NS2(=O)=O; NS(=O)(=O)c1c(C(F)(F)F)cc2c(c1O)S(=O)(=O)NC(Cc1ccccc1)N2
133-06-2	Captan	O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl	in vitro CA positive	in vitro CA positive	O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl
133-67-5	Trichloromethiazide	NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O	in vitro CA positive	in vitro CA negative	NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O; NS(=O)(=O)c1c(Cl)cc2c(c1O)S(=O)(=O)NC(C(Cl)Cl)N2
71-55-6	1,1,1-trichloroethane; Ethane, 1,1,1-trichloro-; Chlorten	CC(Cl)(Cl)Cl	in vitro CA positive	in vitro CA positive	CC(Cl)(Cl)Cl
2425-06-1	Captafol	O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl	in vitro CA positive	in vitro CA positive	O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl
302-17-0	Chloral hydrate	OC(O)C(Cl)(Cl)Cl	in vitro CA positive	in vitro CA positive	OC(O)C(Cl)(Cl)Cl
5216-25-1	alpha,alpha,alpha-Trichloro-4-chlorotoluene	Clc1ccc(C(Cl)(Cl)Cl)cc1	in vitro CA positive	in vitro CA negative	Clc1ccc(C(Cl)(Cl)Cl)cc1; ClC(Cl)c1ccc(Cl)cc1
77439-76-0	3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone	OC1C(C(Cl)Cl)=C(Cl)C(=O)O1	in vitro CA positive	in vitro CA negative	OC1C(C(Cl)Cl)=C(Cl)C(=O)O1; OC(O)C(C(Cl)Cl)=C(Cl)C(O)=O; OC(=O)C(Cl)=C(C=O)C(Cl)Cl; OC(=O)C(C(Cl)Cl)=C(Cl)C(O)=O
79-43-6	dichloracetic acid	OC(=O)C(Cl)Cl	in vitro CA positive	in vitro CA positive	OC(=O)C(Cl)Cl
133-07-3	folpet	O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl	in vitro CA positive	in vitro CA positive	O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl
79-34-5	1,1,2,2-Tetrachloroethane	ClC(Cl)C(Cl)Cl	in vitro CA negative	in vitro CA positive	ClC(Cl)C(Cl)Cl