CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles	Reference
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; NP(=O)(N(CCCl)CCCl)OCCC(O)=O; NP(O)(=O)N(CCCl)CCCl	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
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; OC(=O)N(CCCl)N=O; O=NNCCCl	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
302-70-5	Nitrogen mustard N-oxide hydrochloride	Cl_CN(=O)(CCCl)CCCl	in vitro CA positive	in vitro CA positive	CN(CCCl)CCCl; ClCCNCCCl	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
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; CC1(O)CCC(NC(=O)N(CCCl)N=O)CC1; OCC1CCC(NC(=O)N(CCCl)N=O)CC1; CC1CCC(O)(NC(=O)N(CCCl)N=O)CC1; O=CC1CCC(NC(=O)N(CCCl)N=O)CC1; OC(=O)C1CCC(NC(=O)N(CCCl)N=O)CC1	Shah VC, Vyas RC, Adhvaryu SG; Cytogenetic effects of Me-CCNU on sister chromatid exchange frequency, cellular kinetics and chromosome aberrations. Neoplasma [1986, 33(1):33-37]