CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles
366-70-1	Procarbazine hydrochloride	CC(C)NC(=O)c1ccc(CNNC)cc1_Cl	in vitro CA negative	in vitro CA positive	CNN
59-87-0	Nitrofurazone	NC(=O)NN=CC1=CC=C(N(=O)=O)O1	in vitro CA positive	in vitro CA positive	NN=CC1=CC=C(N(=O)=O)O1
123-77-3	1,2-diazenedicarboxamide	NC(=O)N=NC(N)=O	in vitro CA positive	in vitro CA negative	NC(=O)NNC(N)=O
57-14-7	1,1-Dimethylhydrazine	CN(C)N	in vitro CA positive	in vitro CA negative	CN(C)N
306-37-6	1,2-Dimethylhydrazine hydrochloride	Cl_Cl_CNNC	in vitro CA positive	in vitro CA positive	CNN
7803-57-8	Hydrazine hydrate	NN_O	in vitro CA positive	in vitro CA negative	NN
80-51-3	benzenesulfonic acid, 4,4'-oxybis-, dihydrazide	NNS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)NN)cc2)cc1	in vitro CA positive	in vitro CA positive	NNS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)NN)cc2)cc1
64201-67-8	N-Butanyl-N-nitrosourethan	CCCC(=O)N(C(=O)OCC)N=O	in vitro CA positive	in vitro CA negative	CCCC(=O)NN=O; CC(O)CC(=O)NN=O; OCCCC(=O)NN=O
86-50-0	Azinphos-methyl	COP(=S)(OC)SCN1C(=O)c2ccccc2N=N1	in vitro CA positive	in vitro CA negative	O=C1c2ccccc2N=NN1
54-85-3	Isoniazid	NNC(=O)c1ccncc1	in vitro CA positive	in vitro CA positive	NNC(=O)c1ccncc1
60-34-4	Methylhydrazine	CNN	in vitro CA positive	in vitro CA positive	CNN
100-63-0	phenylhydrazine	NNc1ccccc1	in vitro CA positive	in vitro CA positive	NNc1ccccc1