The chemical structures of the candidate hydrocarbons undergoing screening are also compiled into a dataset, SAFCan(P, Q), where they are systematically represented using SMILES notation. The SMILES notations of dataset AFProp(N, M) and 30 existing PCHCs were directly sourced from Pubchem . Additionally, the SMILES notation for five novel PCHCs circled in Fig. was generated using the Open Babel toolbox , ensuring a compact and unambiguous representation of each compound's structure. We utilize a Python program called GUIDEMOL to derive molecular descriptors from the SMILES representations.