SMILES (Simplified Molecular-Input Line-Entry System) is a widely line notation used to represent molecular structures. The text representing a molecular structure is typically referred to as a SMILES string. SMILES strings can be used as input for many chemical software programs. Cranium and Synapse can generate SMILES strings for all stored molecular structures.

The following window displays example output files containing SMILES strings.

1. Open a Knowledge Base using either Cranium or Synapse.
2. Click on the File menu and select the Export Values command.
3. The application will activate the KB Export Dialog.
4. Select 'SMILES Format' from the Output File Format list and press the Export button. The Create a File of SMILES Notations dialog is activated.

   1	Browse button for entering the name of the destination file.
   2	List of chemicals selected for which SMILES strings will be generated.
   3	Commands for: Select All: select all listed chemicals Select None: select no listed chemicals Detail: shows details, e.g., structure and properties, about the selected chemicals Use Bkmrk: use a bookmark to select chemicals Find: Use the Find Chemical dialog to find a chemical by its name, synonym, chemical formula, etc.
   4	Option specifying values will be written in the destination file: None: each line of the destination file will contain a selected chemical's SMILES string. Before: each line of the destination file will contain a selected chemical's name followed by the chemical's SMILES string. After: each line of the destination file will contain a selected chemical's SMILES string followed by the chemical's name.
   5	The text used to separate names and SMILES strings in the destination file. The two options are the tab character and the space character.
   6	SMILES strings contain symbols for atoms and bonds. The inclusion of the symbol for single bonds, i.e., the '-' character, is optional.
   7	Export button

5. Press the Browse button to select the file into which the SMILES strings will be written.
6. Select one or more chemicals from the central list. Use the Use Bkmrk (Use Bookmark), Detail and Find buttons to facilitate your selection.
7. Select the 'Before' Name Option. Each selected chemical's name will be written before the chemical's SMILES string.
8. Select the 'Tab' Separator Option. Names and SMILES strings will be separated by a tab character.
9. Check the box to include single bonds.
10. Finally press the dialog's Export button. Cranium or Synapse will generate the SMILES string for each selected chemical and write these into the named destination file.

The following input files were generated by exporting the molecular structures of approximately 350 common fragrance and flavor chemicals.

Example File	Description
SmilesExportFile02.txt	A text file containing SMILES strings and chemical names for approximately 350 common fragrance and flavor chemicals.
SmilesExportFile03.txt	A text file containing SMILES strings for approximately 350 common fragrance and flavor chemicals.

Topic	Description
Estimating Chemical Properties	a short video demonstrating how to estimate the physical properties of pure chemical using either Synapse or Cranium.
Estimating Mixture Properties	a short video demonstrating how to estimate the physical properties of mixtures using either Synapse or Cranium.
Getting Started using Cranium	provides a quick tour of Cranium's capabilities including physical property estimation and a discussion of structure editing.
Getting Started using Synapse	provides a quick tour of Synapse's capabilities including examples of chemical product design.