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Special rule #8 #8

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dmachalz opened this issue Mar 5, 2018 · 0 comments
Open

Special rule #8 #8

dmachalz opened this issue Mar 5, 2018 · 0 comments

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@dmachalz
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dmachalz commented Mar 5, 2018

Dear developers,

I am currently testing your implementation, which I find very useful so far. However, I stumbled upon special rule no8 # in line 282:
[#6:1][c:2]1[cH1:3][cH1:4][cH1:5][cH1:6][cH1:7]1>>[*:1][c:2]1[c:3][c:4](OC)[c:5](O)[c:6][c:7]1 0.021 aromatic_oxidation #12/573

I can't figure out how this reaction is supposed to occur - especially concerning the carbon atom at the newly introduced methoxy moiety.

This give stange results e.g. for toluene, which yields creosol (2-Methoxy-4-methylphenol)

All the best,
David

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