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Single Registration of Chemical Entities

You can register a single chemical entity with salts or solvents, as required, and associated Batch data from either the Search page (Create a new… > Molecule) or Molecules page (+ Create a new molecule).  A chemical entity can be a chemical structure, a structureless entity, or a mixture.  

Structureless chemical entities can be used to register molecules where the structure is either unknown, or large, such as antibodies, sequences or snips, proteins, etc. 

Mixture chemical entities can contain 2 or more structural fragments. 

Register a chemical structure with salts:                               

  • Click “Launch the Structure Editor” or paste the SMILES, MOL file or IUPAC name in the Structure box.
    • To add salts:
      If the structure you provided contains salts or solvents drawn as part of the chemical structure, click the “Strip” radio button.

Salt_by_Strip.png

  • To enter salt or solvent information textually (not included in the structure object):
    • Click the “Stoichiometry” radio button.  
    • Enter the salt ratio then type the salt name.  A filtered list of salts will be displayed.  Select the appropriate salt. 
    • For solvents, enter the solvent ratio and select the solvent from the pick list.

Salt_by_Stoich2.png

If the salt or solvent you need is not in the list, please contact support to have the salt or solvent added.

 

Register a chemical entity without a structure (a structureless or “No-Struct” entity):

  • Do not click "Launch the Structure Editor" and leave “Structure” box blank.

No-structure_reg.png

  • Fill in any data you wish to populate for your Batch user-defined fields in the “Batch Information” section. Note: The Batch Salt will be set to "Unknown Salt".
  • Select the desired Project and click the green “Create Molecule” button.

Create_molecule_button.png

Register mixtures:

  • Click Launch the Structure Editor to draw the mixture or paste the SMILES, MOL file or IUPAC name in the Structure box. 
  • Click the “Stoichiometry” (!) radio button.
    • If salts or solvents to be added, enter Salt and/or Solvent
    • If the “Salt” field is left blank, the Salt will be set to "No Salt, free base or acid".

mix_stoichio_option.jpg

Your registered mixture will look like this:

mixresult.JPG  

  • Note: If you choose Strip, instead of a mixture, you will either obtain an error ("Structure does not contain a known salt"), or, if the salt is recognized, a single entity with salt information in the salt batch field will be registered.
    strip_option.JPG

    Your mixture will now look like this (just as in the above mentioned example)
    stripped.JPG