CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles
23246-96-0	riddelliine	CC=C1CC(=C)C(O)(CO)C(=O)OCC2=CCN3CCC(C23)OC1=O	in vitro CA positive	in vitro CA positive	CC=C(CC(=C)C(O)(CO)C(=O)OCC1C=CN2CCC(O)C=12)C(O)=O