CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles	Reference
366-70-1	Procarbazine hydrochloride	CC(C)NC(=O)c1ccc(CNNC)cc1_Cl	in vitro CA negative	in vitro CA positive	CC(C)NC(=O)c1ccc(CN=N(C)=O)cc1; CC(C)NC(=O)c1ccc(CN(=O)=NC)cc1; CC(C)NC(=O)c1ccc(C(O)N=N(C)=O)cc1; CC(C)NC(=O)c1ccc(CN(=O)=NCO)cc1	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
592-62-1	(methyl-onn-azoxy)methyl_acetate	CC(=O)OCN=N(C)=O	in vitro CA positive	in vitro CA positive	CC(=O)OCN=N(C)=O; CN(=O)=NCO	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan