CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles
3688-53-7	2-(2-furyl)-3-(5-nitro-2-furyl)acrylamide; Furylfuramide	NC(=O)/C(=C/C1=CC=C(N(=O)=O)O1)C1=CC=CO1	in vitro CA positive	in vitro CA negative	NC(=O)C(=CC1=CC=C(N(=O)=O)O1)C(=O)C=CC=O; OC(=O)C(=CC1=CC=C(N(=O)=O)O1)C(=O)C=CC=O; NC(=O)C(=CC1=CC=C(N(=O)=O)O1)C(O)=CCC(O)=O
147783-69-5	Propanedioic acid, 2-((4-methoxyphenyl)methylene)-, 1,3-bis(1,2,2,6,6-pentamethyl-4-piperidinyl) ester	CC1(C)CC(OC(=O)C(=Cc2ccc(OC)cc2)C(=O)OC2CC(C)(C)N(C)C(C)(C)C2)CC(C)(C)N1C	in vitro CA positive	in vitro CA negative	CC1(C)CC(OC(=O)C(=Cc2ccc(OC)cc2)C(=O)OC2CC(C)(C)N(C)C(C)(C)C2)CC(C)(C)N1C; CC1(C)CC(OC(=O)C(=Cc2ccc(OC)cc2)C(O)=O)CC(C)(C)N1C; COc1ccc(C=C(C(O)=O)C(O)=O)cc1