CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles
50-18-0	Cyclophosphamide	O=P1(N(CCCl)CCCl)NCCCO1	in vitro CA positive	in vitro CA positive	NP(=O)(N(CCCl)CCCl)OCCC=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 negative	ClCCN(CCCl)c1ccc2ccccc2c1; ClCCNc1ccc2ccccc2c1
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
148-82-3	melphalan	NC(Cc1ccc(N(CCCl)CCCl)cc1)C(O)=O	in vitro CA positive	in vitro CA negative	NC(Cc1ccc(N(CCCl)CCCl)cc1)C(O)=O; OC(=O)C(=O)Cc1ccc(N(CCCl)CCCl)cc1; O=CCc1ccc(N(CCCl)CCCl)cc1; OC(=O)Cc1ccc(N(CCCl)CCCl)cc1