SMILES

Simplified Molecular Input Line Entry Specification

http://clogp.pomona.edu/medchem/chem/SMILES/tutorial.html

We explain briefly

Not write Hydrogen.
Ring Compound; Cut one bond and attach number
Branch; Use ( )
Double bond =, Triple bond #
Example

compound

SMILES

CH3CH2OH

CCO

C1CCCC1

CC(C)CC

C=CCCC

C=CCC#N

OC1=CC=CC=C1

Oc1ccccc1

CNO2

C[N+]([O-])=O

Limitation.(This limitation is not for SMILES but our properties estimations)

  1. Can not use isotope such as Deuterium
  2. not yet Cis-, Trans- isomers
  3. Atoms limited to C,H,N,O,S
  4. not yet Aromatics
  5. no charged compounds
  6. Only stable compounds

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