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Deep Data
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Chemical Compounds
Structures

Mol-Instincts Web-Information Project

Over 100 Million Chemical Structures

While the structure information of chemical compounds is critical for research and development, it is frequently difficult to find it on the web. For our Mol-Instincts customers, we have developed an automatic process to generate the structures of chemical compounds available on the web. The structure can instantly be found by our search engine below.

The total number of chemical compounds processed so far is over 100 million. We will continuously update the additional structure information of rare chemical compounds.

Search Chemical Structure

Enter compound to search for chemical structure:

Input a chemical compound consisting of C, H, N, O, S, F, Cl, Br, I, Si, P, and/or As atom(s)

Input example for Ethanol:

  • Name: ethanol
  • CAS #: 64-17-5
  • Formula: C2H5OH
  • Smiles: CCO
  • InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
  • InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N

What’s Available

In addition to the structure information, basic molecular information such as formula, molecular weight, and chemical identifier, e.g., IUPAC name, SMILES String, InChI, etc., as well as 2-dimensional and 3-dimensional images are provided.

An interactive 3-dimensional visualization of the structure is also available, which can provide a better understanding of the structure for a complicated chemical compound by rotating and/or zooming the structure image. Various options including visualization of van der Waals and exporting to a image file are available as well.

Click the following link to visit an example page:

Example Page

Cholesterol Structure - C27H46O | Mol-Instincts

This information stems from Chemical Compounds DEEP DATA SOURCE

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Deep Data Application Examples

Our Deep Data encompasses property data, spectral data, quantum chemical data, and molecular descriptor data for a wide range of chemical compounds. It features more than 2,100 high-quality datasets per single chemical compound, totaling over 8 billion datasets for 4.1+ million chemical compounds. Below are some application examples that may interest you: