CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles
80-43-3	Cumene peroxide	CC(C)(c1ccccc1)OOC(C)(C)c1ccccc1	in vitro CA negative	in vitro CA negative	CC(C)(c1ccccc1)OOC(C)(C)c1ccccc1; CC(C)(c1ccccc1)OOC(C)(C)c1ccc(O)cc1; CC(C)(c1ccccc1)OOC(C)(C)c1cccc(O)c1; CC(C)(c1ccc(O)cc1)OOC(C)(C)c1ccc(O)cc1; CC(C)(c1ccccc1)OOC(C)(C)c1ccc(O)c(O)c1; CC(C)(c1cccc(O)c1)OOC(C)(C)c1ccc(O)cc1
6731-36-8	Di-tert-butyl 3,3,5-trimethylcyclohexylidene diperoxide	CC1CC(C)(C)CC(OOC(C)(C)C)(OOC(C)(C)C)C1	in vitro CA negative	in vitro CA negative	CC1CC(C)(C)CC(OOC(C)(C)C)(OOC(C)(C)C)C1; CC1CC(C)(C)CC(O)(OOC(C)(C)C)C1; CC(C)(C)OOC1(OOC(C)(C)C)CC(C)(C)CC(C)(O)C1; CC1CC(C)(CO)CC(OOC(C)(C)C)(OOC(C)(C)C)C1; CC(C)(C)OOC1(OOC(C)(C)C)CC(CO)CC(C)(C)C1; CC1CC(C)(CO)CC(O)(OOC(C)(C)C)C1; CC(C)(C)OOC1(O)CC(CO)CC(C)(C)C1; CC1CC(C)(C=O)CC(OOC(C)(C)C)(OOC(C)(C)C)C1; CC(C)(C)OOC1(OOC(C)(C)C)CC(C=O)CC(C)(C)C1; CC1CC(C)(C(O)=O)CC(OOC(C)(C)C)(OOC(C)(C)C)C1; CC(C)(C)OOC1(OOC(C)(C)C)CC(C(O)=O)CC(C)(C)C1
6165-51-1	Benzene, 1,4-dimethyl-2-(1-phenylethyl)-	CC(c1ccccc1)c1cc(C)ccc1C	in vitro CA negative	in vitro CA positive	Cc1ccc(C)cc1C(C)(c1ccccc1)OO