CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles	Reference
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; CCN1C=C(C(O)=O)C(=O)c2ccc(C)n(=O)c12	NTP Toxicology and Carcinogenesis Studies of Nalidixic Acid (CAS No. 389-08-2) in F344/N Rats and B6C3F1 Mice (Feed Studies). Natl. Toxicol. Program Tech. Rep. Ser., 1989, 368, 1-195