Force SMARTS export in MSKETCH

Hi,


I have the following structure (see picture),


however I can not force MSKETCH to convert it to SMARTS.


I can change the source view to SMARTS, extended SMARTS.


The only thing I get is SMILES/SMARTS as: CCCCCC(O)=O


That is of course wrong, because the ringcount and aliphatic command


is missing. Another option is the SD file as attached.





Actually it should be something like (which hits acids and carboxylates and esters I guess):


[C;R0]~[C;R0]~[C;R0]~[C;R0]~[C;R0]~[C;R0]~C(O)=O


Tobias











Marvin 10140719042D





8 7 0 0 0 0 999 V2000


689WZD8W60


S6AWwT6W60


M7CWwT6W80


-59WHk4W80


U97WCi7W60


rP5Wfi8W60


Cg3WCi7W60


aw1Wfi8W60


10201


10501


20302


20401


50601


60701


70801


M RBC 4 1 -1 5 -1 6 -1 8 -1


M MRV SMA 1 [#6;A]


M MRV SMA 5 [#6;A]


M MRV SMA 6 [#6;A]


M MRV SMA 8 [#6;A]


M END


$$$$

Dear Tobias,





Next time please attach the corresponding molecule and do not include it to the text, as it will loose formatting and it is not possible to copy/paste any more.





Back to your question:


It is not possible to export Ring bond count property to SMARTS. SMARTS format does not support this feature. That is why you get:

Quote:

CCCCCC(O)=O

For the supported SMARTS features see:


http://www.chemaxon.com/marvin/doc/user/smiles-doc.html#SMARTS


http://www.daylight.com/dayhtml_tutorials/languages/smarts/index.html





Andras