SRC's  SMILECAS Database

This database of more than 103,000 SMILES notations allows the users of the programs in SRC's estimation software suite to enter a CAS Registry number and have the SMILES notation and, thus, the chemical structure, automatically entered.

The SMILESCAS Database is integrated with both the DOS and Windows versions of SRC's estimation software.

SMILESCAS is also available in standard database and spread sheet formats. Contact Dr. Philip Howard for more information on obtaining the SMILESCAS Database in other formats.

A Description of SMILES Notations

1. Introduction

2. Encoding Rules

2.1. Atoms
2.2. Bonds
2.3. Branches
2.4. Cyclic Structures
2.5. Aromatic Conversions
2.6. Aromatic Limitations
2.7. Notations For Selected Fragments
2.8. Metals
2.9. Charged Species
2.10. Disconnected Structures
2.11. Isomeric and Chiral SMILES

3. Supplemental Information

3.1. Aromatic Conversion
3.2. Tautomers
3.3. Entering Hydrogen Directly

3.3.1. Hydrochlorides
3.3.2. Zwitterionic Compounds
 

Entering SMILECAS Notations into SRC Programs

Example SMILES Notations