Help for Smiles Input:

• You can input your structure in Smiles format or use the Marvin Sketch application.
• The atom numbering is from left-to-right as listed in the input Smiles string.
• Examples of Smiles strings:
  • 2-Butene: CC=CC
  • Ethanol: CCO
  • tert-butyl alcohol: CC(C)(C)O
  • Cyclohexanol: C1CCCCC1O
  • Toluene: c1ccccc1C or C1=CC=CC=C1C
  • Acetic acid: CC(=O)O
  • Acetamide: CC(=O)N
  • Methyl-tert-butyl ether: CC(C)(C)OC
  • Nitrobenzene: c1ccccc1[N+](=O)[O-]
  • Guanine: Nc2nc1[nH]cnc1c(=O)[nH]2
  • Progesterone: CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
• See the Smiles Tutorial at Daylight Chemical Information Systems, Inc.
• Stereo chemistry isn't implemented, sorry. (e.g. @ is not allowed).

Reference:
B. Shoulders, S. C. Welch, "A Very Brief, Rapid, Simple, and Unified Method for Estimating Carbon-13 NMR Chemical Shifts," J. Chem. Ed., 1987, 64(11), 915-918.

Thanks to ChemAxon for the use of their MarvinSketch and MarvinView applets.