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Figure 6 | Journal of Cheminformatics

Figure 6

From: Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChI

Figure 6

Two entries in the ChEMBL database with seemingly identical structures but whose InChIs are distinct. The InChIs differ in the double bond stereo layer: /b31-27+,32-28? versus /b31-27-,32-28+. The origin of the difference in InChIs is shown by the images to the right of the main structures which were generated by the winchi application (part of the InChI distribution).

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Journal of Cheminformatics

ISSN: 1758-2946

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