CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles
87-61-6	1,2,3-Trichlorobenzene	Clc1cccc(Cl)c1Cl	in vitro CA negative	in vitro CA positive	ClC1C=CC2C(Cl)(C=1Cl)O2
78-43-3	Tris(dichloropropyl)phosphate	O=P(OCC(Cl)CCl)(OCC(Cl)CCl)OCC(Cl)CCl	in vitro CA positive	in vitro CA positive	O=P(OCC(Cl)CCl)(OCC(Cl)CCl)OC1C(Cl)(CCl)O1
50-18-0	Cyclophosphamide	O=P1(N(CCCl)CCCl)NCCCO1	in vitro CA positive	in vitro CA positive	O=P1(N(CCCl)CCCl)NCCCO1
62-73-7	Dichlorvos	COP(=O)(OC)OC=C(Cl)Cl	in vitro CA positive	in vitro CA positive	COP(=O)(OC)OC(Cl)C(=O)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)C1(Cl)C(Cl)(Cl)O1
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 positive	NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O
135-07-9	Methyclothiazide	CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O	in vitro CA positive	in vitro CA positive	CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O
154-93-8	carmustine	O=C(NCCCl)N(CCCl)N=O	in vitro CA positive	in vitro CA positive	O=C(NCCCl)N(CCCl)N=O
302-70-5	Nitrogen mustard N-oxide hydrochloride	Cl_CN(=O)(CCCl)CCCl	in vitro CA positive	in vitro CA positive	CN(CCCl)CCCl
494-03-1	chlornaphazine	ClCCN(CCCl)c1ccc2ccccc2c1	in vitro CA positive	in vitro CA positive	ClCCN(CCCl)c1ccc2ccccc2c1
616-23-9	2,3-dichloro-1-propanol	OCC(Cl)CCl	in vitro CA positive	in vitro CA positive	OC1C(Cl)(CCl)O1
78-87-5	1,2-Dichloropropane	CC(Cl)CCl	in vitro CA positive	in vitro CA positive	ClCC1(Cl)CO1
96-18-4	1,2,3-Trichloropropane	ClCC(Cl)CCl	in vitro CA positive	in vitro CA positive	ClCC1(Cl)C(Cl)O1
13909-09-6	Semustine	CC1CCC(NC(=O)N(CCCl)N=O)CC1	in vitro CA positive	in vitro CA positive	CC1CCC(NC(=O)N(CCCl)N=O)CC1
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
148-82-3	melphalan	NC(Cc1ccc(N(CCCl)CCCl)cc1)C(O)=O	in vitro CA positive	in vitro CA positive	NC(Cc1ccc(N(CCCl)CCCl)cc1)C(O)=O