Select a Target Molecule

You can either retrieve a target molecule from one of our databases of commercial or published compounds, or you can draw a structure in the integrated molecule editor.

Draw a Compound

There are multiple ways to add a molecule using the molecule editor:

• Draw the target structure using the drawing tools of the molecule editor,
• Paste a structure copied from a separate molecule editor,
• Paste a SMILES string directly in the editor; it will be automatically converted into a structure,

Note: Make sure there is only one structure entered as target molecule. SYNTHIA™ will not be able to find results for multiple fragments such as salts, or hydrates. Other incompatible molecules include molecules containing heavy metals, ferrocenes, catalysts, or inorganic compounds.

Search for a Published Compound

SYNTHIA™ contains two databases of published compounds:

• Commercially available compounds from the extensive Sigma-Aldrich® catalog,
• Compounds published in scientific literature.

If your compound is included in one of these databases, you can retrieve it by searching for its name, SMILES string, or CAS number.

• Type or paste the compound’s name, partial name, SMILES string, or CAS number in the search bar,
• Click on the ‘Search’ button, or press enter to generate a list of matching structures,
• If the search results in a unique match, the structure is displayed directly in the molecule editor,
• If there are multiple matches, a popup opens with the possible selections, 
  
• Click on the relevant structure from the list to select it,

• The selected structure is uploaded in the molecule editor, where you can modify it if needed.

Note: Make sure there is only one structure entered as target molecule. SYNTHIA™ will not be able to find results for multiple fragments such as salts, or hydrates. Other incompatible molecules include molecules containing heavy metals, ferrocenes, catalysts, or inorganic compounds.

Upload a Molecule File

You can also upload a file saved in a compatible format, such as MOL file, SF file or CSV file (structures listed as SMILES in a column with a header titled ‘SMILES’).

• Click ‘Upload File’,
• Find and select your file, and click ‘Open’,
• Alternatively, move your file directly into the ‘Drag and Drop a molecule file here’ window,
• The structure in the file is then loaded into SYNTHIA™.

Note: In case the file contains more than one structure, SYNTHIA™ will automatically switch to the Multiple-Target analysis setup page.

Note: Molecules in a salt or hydrate form will be uploaded as two separate structures.

See “Multiple Targets Analyses” to learn how to setup a batch analysis for multiple targets.

>> Multiple Targets Analyses