You could try some sort of recursive SMARTS on the first ring atom, e.g.
[!#1][$(*[!#6]),$(**@[!#6]),$(**@*[!#6])]1*****1[#5]
[!#1][$(*[!#6]),$(*@*[!#6]),$(**@*[!#6])]1****1[#5]
You could also fold the [!#1] into the atom it is attached to, e.g.
[H0;$(*[!#6]),$(**@[!#6]),$(**@*[!#6])]1*****1[#5]
[H0;$(*[!#6]),$(**@[!#6]),$(**@*[!#6])]1****1[#5]
The '@' ring bond designator stops the heteroatom simply matching either
the boron or the oxygen attached to the boron.
Steve
On 7 March 2017 at 09:52, Gravestock David GBJH <
david.gravest...@syngenta.com> wrote:
>
>
> Hi,
>
>
>
> I was wondering if somebody could help me out with generating a SMARTS
> pattern.
>
>
>
> I wish to search for 5-/6-membered heteroaryl boronic acids/esters alpha
> to a non-hydrogen substituent.
>
>
>
> I have done a search using the following SMARTS
>
> [!#1]*1*****1[#5]
>
> [!#1]*1****1[#5]
>
> But this of course also brings back carbocyclic compounds. Is there a way
> of also specifying the fact that it needs to be a heteroaryl ring?
>
>
>
> Any help will be much appreciated.
>
>
>
> Many thanks,
>
> David
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