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Adicionar blocos de construção com carbenos #34

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lipelopesoliveira opened this issue Mar 10, 2023 · 4 comments · Fixed by #30
Closed

Adicionar blocos de construção com carbenos #34

lipelopesoliveira opened this issue Mar 10, 2023 · 4 comments · Fixed by #30
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📶 enhancement New feature or request

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@lipelopesoliveira
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lipelopesoliveira commented Mar 10, 2023

Motivação

É possível existir COFs formados a partir de blocos de construção contendo carbenos, como na figura abaixo.

Carbenos-editado

O que deve ser feito?

Adicionar essas moléculas como blocos de construção lineares.

Etapas para a realização desta tarefa:

O que será obtido ao final dessa tarefa?

Possui prazo limite de conclusão?

Mais alguma outra coisa?

Template

{'name': " ",
   'smiles': '',
   'code': '',
   'xsmiles': '',
   'xsmiles_label': '|$$|'},
@lipelopesoliveira lipelopesoliveira added the 📶 enhancement New feature or request label Mar 10, 2023
@lipelopesoliveira lipelopesoliveira self-assigned this Mar 10, 2023
@lipelopesoliveira
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lipelopesoliveira commented Mar 10, 2023

{'name': "1,3-diphenyl-1H-imidazol-3-ium-2-ide ",
   'smiles': "[Q]C1=C([R2])C([R4])=C(N2C([R5])=C([R5])N(C3=C([R4])C([R2])=C([Q])C([R1])=C3[R3])[C]2)C([R3])=C1[R1]",
   'code': "PHEN'',
   'xsmiles': '[*]C1=C([*])C([*])=C(N2C([*])=C([*])N(C3=C([*])C([*])=C([*])C([*])=C3[*])[C]2)C([*])=C1[*]',
   'xsmiles_label':'|$Q;;;R2;;R4;;;;R5;;R5;;;;R4;;R2;;Q;;R1;;R3;;;R3;;R1$|'},

image

@lipelopesoliveira
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lipelopesoliveira commented Mar 10, 2023

{'name': "1,3-di(pyridin-2-yl)-1H-imidazol-3-ium-2-ide",
'smiles': "[Q]C1=C([R2])N=C(N2C([R4])=C([R4])N(C3=NC([R2])=C([Q])C([R1])=C3[R3])[C]2)C([R3])=C1[R1]'',
'code': "PYEN'',
'xsmiles': '[*]C1=C([*])N=C(N2C([*])=C([*])N(C3=NC([*])=C([*])C([*])=C3[*])[C]2)C([*])=C1[*]',
'xsmiles_label': '|$Q;;;R2;;;;;R4;;R4;;;;;R2;;Q;;R1;;R3;;;R3;;R1$|'},

image

@lipelopesoliveira
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lipelopesoliveira commented Mar 10, 2023

{'name': "1,3-diethyl-4,7-diphenyl-1H-benzo[d]imidazol-3-ium-2-ide",
   'smiles': "CCN([C]N1CC)C2=C1C(C3=CC([R1])=C([Q])C([R2])=C3[R3])=C([R4])C([R3])=C2C4=C([R4])C([R2])=C([Q])C([R1])=C4'',
   'code': "TIEN'',
   'xsmiles': 'CCN([C]N1CC)C2=C1C(C3=CC([*])=C([*])C([*])=C3[*])=C([*])C([*])=C2C4=C([*])C([*])=C([*])C([*])=C4',
   'xsmiles_label': '|$;;;;;;;;;;;;;R1;;Q;;R2;;R3;;R4;;R3;;;;R4;;R2;;Q;;R1;$|'},

image

@lipelopesoliveira
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lipelopesoliveira commented Mar 10, 2023

{'name': "4,4-dimethyl-3,4-dihydro-2H-pyrrol-1-ium-5-ide",
   'smiles': "[R]N1CCC(C)(C)[C]1'',
   'code': "DMPE'',
   'xsmiles': '[*]N1CCC(C)(C)[C]1',
   'xsmiles_label': '|$R;;;;;;;$|'},

image

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