CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles
598-55-0	Methyl carbamate	COC(N)=O	in vitro CA negative	in vitro CA positive	COC(=O)NO
51-79-6	Ethyl carbamate	CCOC(N)=O	in vitro CA negative	in vitro CA positive	CCOC(=O)NO
9041-93-4	Bleomycin sulfate	CC(C(O)C(C)C(=O)NC(C(C)O)C(=O)NCCC1=NC(C2=NC(C(=O)NCCCS{+}(C)(C).O{-}S(O)(=O)=O)=CS2)=CS1)NC(=O)C(C(C1=CNC=N1)OC{P-}1C{P-}(OC{P+}2C{P-}(O)C{P-}(OC(N)=O)C{P+}(O)C{P-}(CO)O2)C{P-}(O)C{P+}(O)C{P+}(CO)O1)NC(=O)c1c(C)c(N)nc(C(CC(N)=O)NCC(N)C(N)=O)n1	in vitro CA positive	in vitro CA positive	CC(C(O)C(C)C(=O)NC(C(C)O)C(=O)NCCC1=NC(C2=NC(C(=O)NCCCS{+}(C)(C).O{-}S(O)(=O)=O)=CS2)=CS1)NC(=O)C(C(C1=CNC=N1)OC1C(OC2C(O)C(OC(=O)NO)C(O)C(CO)O2)C(O)C(O)C(CO)O1)NC(=O)c1c(C)c(N)nc(C(CC(N)=O)NCC(N)C(N)=O)n1
127-07-1	Hydroxyurea	NC(=O)NO	in vitro CA positive	in vitro CA positive	NC(=O)NO
589-41-3	 N-Hydroxyurethane	CCOC(=O)NO	in vitro CA positive	in vitro CA positive	CCOC(=O)NO
11056-06-7	bleomycin	CC(C(O)C(C)C(=O)NC(C(C)O)C(=O)NCCC1=NC(C2=NC(C(=O)NCCCS{+}(C)C)=CS2)=CS1)NC(=O)C(C(C1=CN=CN1)OC1C(OC2C(O)C(OC(N)=O)C(O)C(CO)O2)C(O)C(O)C(CO)O1)NC(=O)c1c(C)c(N)nc(C(CC(N)=O)NCC(N)C(N)=O)n1	in vitro CA positive	in vitro CA positive	CC(C(O)C(C)C(=O)NC(C(C)O)C(=O)NCCC1=NC(C2=NC(C(=O)NCCCS{+}(C)C)=CS2)=CS1)NC(=O)C(C(C1=CN=CN1)OC1C(OC2C(O)C(OC(=O)NO)C(O)C(CO)O2)C(O)C(O)C(CO)O1)NC(=O)c1c(C)c(N)nc(C(CC(N)=O)NCC(N)C(N)=O)n1