CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles	Reference
91-22-5	quinoline	c1cccc2cccnc12	in vitro CA positive	in vitro CA positive	c1cccc2cccnc12; Oc1cccc2cccnc12; O=n1cccc2ccccc12	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
394-69-4	5-fluoroquinoline	Fc1cccc2c1cccn2	in vitro CA positive	in vitro CA positive	Fc1cccc2c1cccn2; O=n1cccc2c1cccc2F	Suzuki, T., Takeshita, K., Saeki, K., Kadoi, M., Hayashi, M. and Sofuni, T.; Clastogenicity of Quinoline and Monofluorinated Quinolines in Chinese Hamster Lung Cells; J. Health Sci. 53(3):325-328, 2007
148-24-3	oxyquinoline [usan]; 8-quinolinol;	Oc1cccc2cccnc12	in vitro CA positive	in vitro CA positive	Oc1cccc2cccnc12; Oc1cccc2cccn(=O)c12	Loveday et al. (1990)
56-57-5	4-Nitroquinoline-N-oxide	O=n1ccc(N(=O)=O)c2ccccc12	in vitro CA positive	in vitro CA positive	O=n1ccc(N(=O)=O)c2ccccc12; O=N(=O)c1ccnc2ccccc12; ONc1ccn(=O)c2ccccc12; Oc1ccc2c(c1)c(N(=O)=O)ccn2; Oc1cccc2c1nccc2N(=O)=O; Oc1cnc2ccccc2c1N(=O)=O; ONc1ccnc2ccccc12	Ishidate Jr., M., and S. Odashima (1977) Mutation Res.,48, 337-354