•The SMILES
contains information about the structure only.
The language continues to be enriched to enable the SMILES to accurately represent what a compound is. I.e. it is an identifier.
•Other
information exists which is about the identifier. This we refer to as data. This should not under any circumstances
be embedded in the SMILES. E.g.
–Molecular
formula
–Molecular
weight
–Depiction i.e.
2D coordinates
•Data is
associated with the appropriate identifier using thor data trees or tdt’s.