CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles
611-06-3	2,4-Dichloronitrobenzene	O=N(=O)c1ccc(Cl)cc1Cl	in vitro CA negative	in vitro CA positive	O=N(=O)c1ccc(Cl)cc1Cl
121-73-3	1-chloro-3-nitrobenzene	O=N(=O)c1cccc(Cl)c1	in vitro CA negative	in vitro CA negative	O=N(=O)c1cccc(Cl)c1
89-61-2	1,4-Dichloro-2-nitrobenzene	O=N(=O)c1cc(Cl)ccc1Cl	in vitro CA positive	in vitro CA negative	O=N(=O)c1cc(Cl)ccc1Cl
97-00-7	2,4-Dinitrochlorobenzene	O=N(=O)c1ccc(Cl)c(N(=O)=O)c1	in vitro CA positive	in vitro CA positive	Nc1cc(N(=O)=O)ccc1Cl
3209-22-1	2,3-Dichloronitrobenzene	O=N(=O)c1cccc(Cl)c1Cl	in vitro CA positive	in vitro CA negative	O=N(=O)c1cccc(Cl)c1Cl
100-00-5	1-Chloro-4-nitrobenzene	O=N(=O)c1ccc(Cl)cc1	in vitro CA positive	in vitro CA positive	O=N(=O)c1ccc(Cl)cc1
99-54-7	3,4-dichloronitrobenzene	O=N(=O)c1ccc(Cl)c(Cl)c1	in vitro CA positive	in vitro CA positive	O=N(=O)c1ccc(Cl)c(Cl)c1