ambit-users Mailing List for AMBIT:Chemical Structure DB&Web Service

Hello,

I would like to express the smarts for a class of compounds with an
aliphatic carbon chain of 13 to 21 carbon atoms, where  the longest chain
of carbon has between 13 and 21 carbons and is attached to a Nitrogen atom.
Examples include:

    - CCCCCCCCCCCCCNH2 ; CCCCCC(C)C\C=C\C(C)CCCNH2 ;
 CCCCCCCCCCC\C=C\CCCCNH2

 However, I do not want to include compounds containing a carbon chain of
more than 21 carbon atoms. Which means that the following compounds should
not be included:

   -  CCCCCCCCCCCCCCCC\C=C\CCCCNH2; CC/C=C\CCCCCCCCCCCC\C=C\CCCCNH2


I first generated the patterns for each of the two types:

13 carbons attached to N: (A)  =>
 [#6]-,=[#6]-,=[#6]-,=[#6]-,=[#6]-,=[#6]-,=[#6]-,=[#6]-,=[#6]-,=[#6]-,=[#6]-,=[#6]-,=[#6]-[#7]([H])[H]

22 carbons attached to N: (B)  =>
 [#6]-,=[#6]-,=[#6]-,=[#6]-,=[#6]-,=[#6]-,=[#6]-,=[#6]-,=[#6]-,=[#6]-,=[#6]-,=[#6]-,=[#6]-,=[#6]-,=[#6]-,=[#6]-,=[#6]-,=[#6]-,=[#6]-,=[#6]-,=[#6]-,=[#6]-[#7]([H])[H]

I then tried to combined those into  1 smarts [$(A)!$(B)] to mean that the
compound of interest should match A but not match B. This does not work!

What would be the best way of describing this in one SMARTS string?

Thank you

Regards,

MrYan

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please help me! thank you very much!

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Please configure AMBIT web application to enable log in.
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