CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles
2608-48-2	5-(4-nitrophenyl)-2,4-pentadienal; 5-(4-nitrophenyl)-2,4-pentadien-1-al (nppd); 5-(4-nitrophenyl)-2,4-pentadien-1-al	O=CC=CC=Cc1ccc(N(=O)=O)cc1	in vitro CA negative	in vitro CA positive	O=CC=CC=Cc1ccc(N(=O)=O)cc1
62-23-7	4-nitrobenzoic acid	OC(=O)c1ccc(N(=O)=O)cc1	in vitro CA positive	in vitro CA positive	OC(=O)c1ccc(N(=O)=O)cc1