CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles
59-87-0	Nitrofurazone	NC(=O)NN=CC1=CC=C(N(=O)=O)O1	in vitro CA positive	in vitro CA positive	NC(=O)NN=CC1=CC=C(N(=O)=O)O1
67-20-9	1-[(5-Nitrofurfurylidene)Amino]Hydantoin	O=C1CN(N=CC2=CC=C(N(=O)=O)O2)C(=O)N1	in vitro CA positive	in vitro CA positive	O=C1CN(N=CC2=CC=C(N(=O)=O)O2)C(=O)N1
2581-34-2	4-Nitro-3-cresol	Cc1cc(O)ccc1N(=O)=O	in vitro CA positive	in vitro CA positive	CC1=CC(=O)C(=O)C=C1N(=O)=O
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 positive	NC(=O)/C(=C/C1=CC=C(N(=O)=O)O1)C1=CC=CO1
75965-74-1	7-methoxy-2-nitronaphtho[2,1-b]furan	COc1ccc2c(c1)ccc1c2C=C(N(=O)=O)O1	in vitro CA positive	in vitro CA positive	COc1ccc2c(c1)ccc1c2C=C(N(=O)=O)O1