CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles	Reference
134-50-9	Aminacrine hydrochloride	Cl_Nc1c2ccccc2nc2ccccc12	in vitro CA positive	in vitro CA positive	Nc1c2ccccc2nc2ccccc12; Nc1c2ccccc2nc2ccc(O)cc12; Nc1c2ccccc2nc2c1cccc2O; Nc1c2ccccc2n(=O)c2ccccc12	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
6151-30-0	quinacrine dihydrochloride dihydrate	CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12_Cl_Cl_O_O	in vitro CA positive	in vitro CA positive	CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12; CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(O)cc12; CCNCCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12; CCN(=O)(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12; CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2n(=O)c2ccc(OC)cc12; CCNCCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(O)cc12; CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(O)c(O)c12; CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2cc(O)c(O)cc12; CCNCCCC(CO)Nc1c2ccc(Cl)cc2nc2ccc(O)cc12; CCNCCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(O)c(O)c12; CCNCCCC(C)Nc1c2ccc(Cl)cc2nc2cc(O)c(O)cc12	J.A. Clarke, D.C. Sokal, A.M. Cancel, D.B. Campen, R. Gudi, V.O. Wagner, R.H.C. San, D. Jacobson-Kram, Re-evaluation of the mutagenic potential of quinacrine dihydrochloride hydrate, Mutat. Res. 494 (2001) 41-53