-OCOCH 3 , and -CO 2 CH 3 functional groups. These functional groups do not participate in the PT reaction, but they have either electron-donating or electron-withdrawing characteristics. The IUPAC names of the core structures can be found in Figure of Supplementary Information (SI). Each core is manually designed by one or two functional groups. The task of functional group enumeration is performed using the Maestro modeling interface of Schrödinger Material Science Suite (SMSS). The combinatorial search of molecular structures results in 8213 molecules with a diversity of (