For each compound, we embed min(1 + 3 • n rot , 20) conformers using RDKit, where n rot is the number of rotatable bonds. The conformers are prescreened with force-field optimizations in dimethyl sulfoxide (DMSO, dielectric constant = 46.68) using GFNFF-xTB and the analytical linearized Poisson-Boltzmann (ALPB) solvation model as implemented in the open source semiempirical software package xtb. Only unique conformers within a 10 kJ/mol cut-off are carried forward by selecting the centroids of a Butina clustering using a pairwise heavy-atom position root mean square deviation (RMSD) with a threshold of 0.5 Å. The remaining conformers are then reoptimized with GFN1-xTB ALPB(DMSO) before refining the energy of the lowest energy conformer with single-point DFT calculations in DMSO using the r 2 SCAN-3c composite electronic structure method and the SMD solvation model as implemented in the quantum chemistry program ORCA version 5.0.1.