CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles	Reference
60-51-5	Dimethoate	CNC(=O)CSP(=S)(OC)OC	in vitro CA positive	in vitro CA positive	NC(=O)CS 	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
52-89-1	L-Cysteine hydrochloride	Cl_NC{P-}(CS)C(O)=O	in vitro CA positive	in vitro CA positive	NC{P-}(CS)C(O)=O	Danish EPA Inventory, Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test In Vitro, Revised Edition. Life-Science Information Center; Tokyo, Japan.