CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles
389-08-2	nalidixic acid	CCN1C=C(C(O)=O)C(=O)c2ccc(C)nc12	in vitro CA negative	in vitro CA positive	CCN1C=C(C(O)=O)C(=O)c2ccc(C)nc12