CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles
30516-87-1	Thymidine, 3'-azido-3'-deoxy-	CC1=CN(C2CC(N=N#N)C(CO)O2)C(=O)NC1=O	in vitro CA positive	in vitro CA positive	NC1CC(N2C=C(C=O)C(=O)NC2=O)OC1CO