When computing the synthetic accessibility score (see below) the dummy atom indicating the attachment point is replaced with a H atom. When performing the mating and We found that other primary amines in the ligand (i.e. ones not removed to form an attachment point) tended to form relatively strong bonds to Mo during structure relaxations. Such strong interactions are not present at the DFT level and appears to be an artifact of the quantum method used (see scoring). Therefore, such primary amines groups were replaced with a H atom (see Section S3).