[Rdkit-discuss] Smarts conversion help

[Li, X. [xiaoboli] <Xia...@li...>]

Dear all,


I have a molecule in Smiles


O=C(C1=C2C(C=CC=C23)=CC=C1)N([H])C3=O (Copied from Chemdraw)


then, using online converter to get Smarts (https://pubchem.ncbi.nlm.nih.gov/edit2/index.html)


[#8]=[#6]-3-c1c2c(ccc1)cccc2-[#6](-[#7]-3-[#1])=[#8]


But I got 'false' with following code


s=Chem.MolFromSmarts('[#8]=[#6]-3-c1c2c(ccc1)cccc2-[#6](-[#7]-3-[#1])=[#8]')
x=Chem.MolFromSmiles('O=C3C1=C2C(=CC=C1)C=CC=C2C(N3[H])=O')
x.HasSubstructMatch(s)



Then I tried this:

s=Chem.MolFromSmarts('[#8]=[#6]-3-c1c2c(ccc1)cccc2-[#6](-[#7]-3-[#1])=[#8]')
s



[cid:2485184c-74e9-4830-992a-bd0bedff04a3]


Any suggestion?


Thanks.


Best regards,


Xiaobo Li