Register a new compound reviewing matches

When registering a compound, the user can have the possibility to review the matching compounds from the DB and register according to these. In the case of a non-exact match (e.g. tautomer or stereo match), the user can either accept the existing compound or register the compound as a new one.

Steps for registering a new compound:

Preliminary step:

  • (1S)-1-phenylethan-1-ol is already registered

  1. Draw (1R)-1-phenylethan-1-ol

  2. Enter the LnbRef

  3. Turn ON the Advanced mode:

    images/download/attachments/51036442/Registration2.png

    Advanced mode Registration page

  4. Click on Register

  5. Inspect the Match list. The lot to be registered is a "2D" match (stereo match) of an already registered compound.

    images/download/attachments/51036442/match.png

    Stereo matching structures (2D matches). The match actions are: Register as unique and Accept.

  6. Choose Register as unique if you want to register a new compound. Accept can be chosen if the user decides that the lot can be registered to an existing compound.

  7. Click on Proceed.

The successful registration is summarized in a window, where the allocated Ids are listed: PCN, CN and LN. The new lot will be registered under a new PCN, as a new version and as a first lot within the tree:

images/download/attachments/51036442/Reg_summary3.png