CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles
842-07-9	c.i. solvent yellow 14	Oc1ccc2ccccc2c1N=Nc1ccccc1	in vitro CA negative	in vitro CA positive	N#N{+}c1ccccc1