Introduction to SMILES 

SMILES Encoding Rules:

• Atoms, Bonds and Branches

• Cyclic Structures

• Aromatic Conversions and Limitations

• Notations For Selected Fragments

• Metal and Charged Species

• Disconnected, Isomeric and Chiral SMILES

• Tautomers

• Entering Hydrogen Directly

  • Hydrochlorides

  • Zwitterionic Compounds

Estimating Dissociated Structures in EPI Suite Programs
       (How to Generate Estimates for Ionized Species) 

• Example SMILES

• CAS Number Database (SMILECAS)

• Entering SMILES in EPI Suite Programs

• Bibliography