CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles	Reference
23246-96-0	riddelliine	CC=C1CC(=C)C(O)(CO)C(=O)OCC2=CCN3CCC(C23)OC1=O	in vitro CA positive	in vitro CA positive	CC=C(CC(=C)C(O)(CO)C(=O)OCC1C=CN2CCC(O)C=12)C(O)=O; OCC1C=CN2CCC(O)C=12; CC=C(CC(=C)C(O)(CO)C(=O)OCC1C=CN2C(O)CC(O)C=12)C(O)=O	GALLOWAY,SM, ARMSTRONG, MJ, REUBEN,C, COLMAN,S BROWN,B, CANNON,C, BLOOM,A.D, NAKAMURA,F, AHMED,M. DUK,S, RIMPO,J, MARGOLIN,BH, RESNICK,MA, ANDERSON,B AND ZEIGER,E; CHROMOSOME ABERRATIONS AND SISTER CHROMATID EXCHANGES IN CHINESE HAMSTER OVARY CELLS: EVALUATIONS OF 108 CHEMICALS; ENVIRON. MOL. MUTAGEN. 10(SUPPL. 10):1-175, 1987