Each structure is described by a code formed by 3 strings:

• The first string is simply the total number of substitutions in the molecule with the “s" prefix.
• The second string is a sequential number for all the molecules with the same number of substitutions.
• The third string represents the glucopyranoside units (GPU) sequence: "2", "3" and "6" means that the substitution is just in 02, 03 or O6, while "8", "9" and "5" represent a GPU simultaneously substituted in 02+06, 03+06 or 02+03, respectively.

S8_115_2222286

Cyclodextrin #115 with 7 GPUs and a total of 8 SBE substitutions

• GPUs substituted in O2: GPU1, GPU2, GPU3, GPU4, GPU5, GPU6
• GPUs substituted in O3: none
• GPUs substituted in O6: GPU6, GPU7