CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles
6448-95-9	Pigment red 22	Cc1ccc(N(=O)=O)cc1N=Nc1c2ccccc2cc(C(=O)Nc2ccccc2)c1O	in vitro CA negative	in vitro CA negative	Cc1ccc(N(=O)=O)cc1N=Nc1c2ccccc2cc(C(=O)Nc2ccccc2)c1O; Cc1ccc(N(=O)=O)cc1N=Nc1c2ccccc2cc(C(=O)Nc2ccc(O)cc2)c1O; Cc1ccc(N(=O)=O)cc1N=Nc1c2ccc(O)cc2cc(C(=O)Nc2ccccc2)c1O; OCc1ccc(N(=O)=O)cc1N=Nc1c2ccccc2cc(C(=O)Nc2ccccc2)c1O; Cc1ccc(N(=O)=O)cc1N=Nc1c2ccc(O)cc2cc(C(=O)Nc2ccc(O)cc2)c1O; OCc1ccc(N(=O)=O)cc1N=Nc1c2ccccc2cc(C(=O)Nc2ccc(O)cc2)c1O; OCc1ccc(N(=O)=O)cc1N=Nc1c2ccc(O)cc2cc(C(=O)Nc2ccccc2)c1O; OCc1ccc(N(=O)=O)cc1N=Nc1c2ccc(O)cc2cc(C(=O)Nc2ccc(O)cc2)c1O
34432-92-3	n-ethyl-n-[2-[1-(2-methylpropoxy)ethoxy]ethyl]-4-(phenylazo)aniline	CCN(CCOC(C)OCC(C)C)c1ccc(N=Nc2ccccc2)cc1	in vitro CA negative	in vitro CA positive	Nc1ccc(N=Nc2ccccc2)cc1
122-66-7	Hydrazobenzene	c1ccccc1NNc1ccccc1	in vitro CA positive	in vitro CA negative	c1ccccc1N=Nc1ccccc1; Oc1ccc(N=Nc2ccccc2)cc1
60-11-7	4-(dimethylamino)azobenzene	CN(C)c1ccc(N=Nc2ccccc2)cc1	in vitro CA positive	in vitro CA positive	Nc1ccc(N=Nc2ccccc2)cc1
85-86-9	2-naphthalenol, 1-  4-(phenylazo)phenyl azo -	Oc1ccc2ccccc2c1N=Nc1ccc(N=Nc2ccccc2)cc1	in vitro CA positive	in vitro CA positive	Nc1ccc(N=Nc2ccccc2)cc1
2425-85-6	c.i. pigment red 3	Cc1ccc(N=Nc2c3ccccc3ccc2O)c(N(=O)=O)c1	in vitro CA negative	in vitro CA negative	Cc1ccc(N=Nc2c3ccccc3ccc2O)c(N(=O)=O)c1; Cc1ccc(N=Nc2c3ccc(O)cc3ccc2O)c(N(=O)=O)c1; OCc1ccc(N=Nc2c3ccccc3ccc2O)c(N(=O)=O)c1; OCc1ccc(N=Nc2c3ccc(O)cc3ccc2O)c(N(=O)=O)c1
6471-49-4	c.i. pigment red 23	COc1ccc(N(=O)=O)cc1N=Nc1c2ccccc2cc(C(=O)Nc2cccc(N(=O)=O)c2)c1O	in vitro CA negative	in vitro CA negative	COc1ccc(N(=O)=O)cc1N=Nc1c2ccccc2cc(C(=O)Nc2cccc(N(=O)=O)c2)c1O; COc1ccc(N(=O)=O)cc1N=Nc1c2ccc(O)cc2cc(C(=O)Nc2cccc(N(=O)=O)c2)c1O; COc1ccc(N(=O)=O)cc1N=Nc1c2ccccc2cc(C(=O)Nc2cccc(N)c2)c1O; COc1ccc(N(=O)=O)cc1N=Nc1c2ccc(O)cc2cc(C(=O)Nc2cccc(N)c2)c1O; COc1ccc(N(=O)=O)cc1N=Nc1c2ccccc2cc(C(=O)Nc2cc(N)ccc2O)c1O; COc1ccc(N(=O)=O)cc1N=Nc1c2ccccc2cc(C(=O)Nc2ccc(O)c(N)c2)c1O; COc1ccc(N(=O)=O)cc1N=Nc1c2ccc(O)cc2cc(C(=O)Nc2cc(N)ccc2O)c1O; COc1ccc(N(=O)=O)cc1N=Nc1c2ccc(O)cc2cc(C(=O)Nc2ccc(O)c(N)c2)c1O