The Boltzmann-weighted average (Boltz), minimum (min), maximum (max), and lowest energy conformer (low E) descriptors are normally distributed for most properties (SI section 2.2) and consistent with atom types of C, O, H, N, F, S, Cl, Br, I, P, B, and Si in the acid dataset and C, O, H, N, F, S, Cl, Br, I, P, B, Si, Sn, and Se for the amine dataset (SI section 2.3). The atoms of interest correspond to the conserved atoms in the (R)3C 4 -C 1 O 2 O 3 H 5 acid functional group, (R)C 2 -N 1 H 3 H 4 in the primary amines, and (R)2N 1 H 4 in the secondary amines (Figure ).