CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles
42397-64-8	1,6-Dinitropyrene	O=N(=O)c1ccc2ccc3c(N(=O)=O)ccc4ccc1c2c34	in vitro CA positive	in vitro CA positive	O=N(=O)c1ccc2ccc3c(N(=O)=O)ccc4ccc1c2c34
42397-65-9	1,8-Dinitropyrene	O=N(=O)c1ccc2ccc3ccc(N(=O)=O)c4ccc1c2c34	in vitro CA positive	in vitro CA positive	O=N(=O)c1ccc2ccc3ccc(N(=O)=O)c4ccc1c2c34
7532-20-9	1,3-Dinitropyrene	O=N(=O)c1cc(N(=O)=O)c2ccc3cccc4ccc1c2c34	in vitro CA positive	in vitro CA positive	O=N(=O)c1cc(N(=O)=O)c2ccc3cccc4ccc1c2c34
41959-35-7	6-Nitro-1,2,3,4-tetrahydroquinoxaline	O=N(=O)c1ccc2c(c1)NCCN2	in vitro CA positive	in vitro CA positive	O=N(=O)c1ccc2c(c1)NCCN2