CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles
680-31-9	Hempa	CN(C)P(=O)(N(C)C)N(C)C	in vitro CA positive	in vitro CA positive	CN(C)P(=O)(N(C)C)N(C)CO