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Incorrect dearomatization of indazole structures [message #1444]

Tue, 30 November 2021 11:48

Andrievs
Messages: 1
Registered: November 2021

Junior Member

I am having issues with SD files where the structure is an indazole superstructure.
I have attached a SD-file as examples with 3 structures.

The problem is that during the dearomatization process DataWarrior incorrectly places the double bonds resulting in a formation of s stereocenter.

See attached image for visual differences.
/forum/index.php?t=getfile&id=482&private=0

/forum/index.php?t=getfile&id=482&private=0

Is there a way to have the dearomatization be done correctly with out using additional software?

P.s. I am using DataWarrior version 5.5.0

Sincerely, Andrievs

Attachment: indazole_aromatized.sdf
(Size: 3.54KB, Downloaded 586 times)
Attachment: DataWarrior.png
(Size: 18.25KB, Downloaded 810 times)

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		Incorrect dearomatization of indazole structures By: Andrievs on Tue, 30 November 2021 11:48
		Re: Incorrect dearomatization of indazole structures By: thomas on Tue, 30 November 2021 14:53

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