SMILES
At a glance: A text string that lets computers read a molecule’s structure.
SMILES, or Simplified Molecular Input Line Entry System, is a line notation that describes the structure of chemical species with short ASCII strings; most molecule editors can convert them back into two- or three-dimensional structures. 25 Unlike a CAS number, a SMILES string carries the connectivity of atoms and bonds. This is why SMILES notation is used to enter chemical structures into estimation programs such as EPI Suite and ECOSAR 26 and into QSAR models.