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Structure Based Search ​

Search for compounds by providing a visual depiction of their structure. This method is especially effective due to the complex naming conventions arising from the numerous functional groups.

TIP

Simply upload or draw the structure, and our search engine will recognize it using InChI and canonical SMILES formats. This approach allows for easy discovery of all relevant characteristics of a compound.

Our search engine supports various types of InChI structural formulas:

  • Expanded Structural Formula
    Displays all bonds between atoms within the compound.

  • Condensed Structural Formula
    Represents the sequence of atom symbols, typically omitting bond dashes.

    • Vertical bonds are excluded.
    • Horizontal bonds may be included to specify polyatomic groups.
    • Repeated polyatomic groups are shown with parentheses and a subscript indicating repetition count.

  • Skeletal Formula
    Represents the carbon skeleton and attached functional groups.

    • Carbon and hydrogen atoms attached to carbon are not shown.
    • Bonds between carbon atoms and functional groups are depicted.

Canonical SMILES is a unique string that identifies a specific chemical structure, including stereochemistry. Use this option to proceed with structure drawing, where you can also explore:

  • 3D Structure Representation
    This involves using models to represent the spatial orientation of covalent bonds in simple molecules.

    Valence Shell Electron Pair Repulsion (VSEPR) Theory provides five main models for 3D structures:

    • Linear
    • Trigonal Planar
    • Tetrahedral
    • Trigonal Bipyramidal
    • Octahedral

Search for compounds by entering a known substructure using InChI or SMILES formats.

INFO

Our search engine supports three advanced algorithms to refine your search.

Tanimoto Threshold ​

Find compounds with a similarity score greater than or equal to the specified Tanimoto coefficient. This feature is useful for identifying compounds closely related to the query structure.

Molecular Descriptors and Structural Properties ​

Leverage our advanced search feature to explore specific molecular descriptors that quantify physical and chemical characteristics. You can also focus your search within specific data sources compiled in our database.