CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles	Reference
5550-12-9	Disodium 5'-guanylate	NC1NC(=O)C2=C(N=1)N(C{P-}1C{P+}(O)C{P+}(O)C{P-}(COP(=O)(O{-}.[Na]{+})O{-}.[Na]{+})O1)C=N2	in vitro CA positive	in vitro CA positive	NC1NC(=O)C2=C(N=1)N(C1C(O)C(O)C(COP(O)(O)=O)O1)C=N2; OC1C(COP(O)(O)=O)OC(N2C=NC3=C2N=C(NO)NC3=O)C1O	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan