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Fix problem of molecule 847 #22

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FanwangM opened this issue Jan 22, 2022 · 0 comments
Open

Fix problem of molecule 847 #22

FanwangM opened this issue Jan 22, 2022 · 0 comments
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The molecule 847 - 3-methylhexane (SMILES C=C([CH]CC)CC) is problematic as there is a carbon atom with unusual valence and the SMILES does not match SMILES for 3-methylhexane. This should be https://pubchem.ncbi.nlm.nih.gov/compound/11507.

Credit goes to Dr. Andrea Mauri from Alvascience.
@FanwangM FanwangM self-assigned this Jan 22, 2022
@FanwangM FanwangM added the todo label Jan 22, 2022
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