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#32 Cramer rules (sulphonate processing)

open-accepted
5
2011-07-30
2010-10-18
No

Molecule: CC1(C)C(OCC)OC2=CC=C(OS(C)(=O)=O)C=C12

Toxtree is completely wrong:
Q4 wrong answer
Q7 wrong answer
Q19 wrong answer
sulphamate failed to be recognised (Q4)
Heterociclic failed to be recognised (Q7)

Discussion

  • Nina Jeliazkova

    Nina Jeliazkova - 2010-10-18

    Questions after Q4 are applied only to the part of the compound without sulphamate group.

    In this case something is wrong with the removal of the sulphamate group , the result compound, to which all questions are applied contains only CH4 (thus why there are no heterocycles, nor cycles at all)

     
  • Nina Jeliazkova

    Nina Jeliazkova - 2011-07-30
    • status: open --> open-accepted
     
  • Nina Jeliazkova

    Nina Jeliazkova - 2011-07-30
    • summary: Cramer rules (sulphamate processing) --> Cramer rules (sulphonate processing)
     
  • Nina Jeliazkova

    Nina Jeliazkova - 2011-07-30

    The group is recognized :
    1N,2N,3Y,4Y(7N,16N,17N,19Y,20Y,21N,18N)

     

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