CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles
82-45-1	1-Aminoanthraquinone	Nc1cccc2c1C(=O)c1ccccc1C2=O	in vitro CA negative	in vitro CA positive	Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O
128-95-0	1,4-Diamino-anthraquinone	Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O	in vitro CA positive	in vitro CA positive	Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O
117-79-3	2-Aminoanthraquinone	Nc1ccc2c(c1)C(=O)c1ccccc1C2=O	in vitro CA positive	in vitro CA negative	Nc1ccc2c(c1)C(=O)c1ccccc1C2=O; Nc1ccc2c(c1)C(=O)c1cc(O)ccc1C2=O; Nc1ccc2c(c1)C(=O)c1ccc(O)cc1C2=O; Nc1cc2c(cc1O)C(=O)c1ccccc1C2=O
2475-45-8	c.i. disperse blue 1	Nc1ccc(N)c2c1C(=O)c1c(N)ccc(N)c1C2=O	in vitro CA positive	in vitro CA positive	Nc1ccc(N)c2c1C(=O)c1c(N)ccc(N)c1C2=O