Molecule FYI-1008274

A

Molecule Summary:

ID: FYI-1008274
Names:
InChIKey: MTITWEGXWLEPAM-UHFFFAOYSA-N
SMILES: O=C2CCCCC(=O)OCCOC(=O)c1ccc(cc1)C(=O)OCCOCCO2

Received at FYIcenter.com on: 2024-04-26

Molecule ID: FYI-1008274 Edit

Molecule Structure InChIKey: MTITWEGXWLEPAM-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C2CCCCC(=O)OCCOC(=O)c1ccc(cc1)C(=O)OCCOCCO2

Download SDF Download SVG Structure in 2D SDF:

FYI-1008274
FYIcenter.com

 29 30  0  0  0  0  0  0  0  0999 V2000
    3.7461    1.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7461    3.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6233    3.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004    3.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004    1.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6233    1.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689    3.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3776    1.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473    6.4399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5201   10.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5929   11.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3647   12.4877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7270   12.1396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7492   10.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058    9.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7551    4.5325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6080    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 11 10  1  0  0  0  0
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 27  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  2  0  0  0  0
  8 29  2  0  0  0  0
  9  8  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008274-3D
FYIcenter.com

 53 54  0  0  0  0  0  0  0  0999 V2000
    6.6415   -2.5457   -1.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5683   -1.8838   -1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9704   -2.4478   -0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3863   -3.8104   -1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7085   -3.9472   -2.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7781   -3.3391   -3.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2934   -1.9301   -3.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3658   -1.6451   -4.4271 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9229   -0.9626   -2.9847 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0415   -1.1452   -2.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2788    0.2287   -1.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3445    0.2669   -0.5694 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6257    1.3515    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5615    1.2769    0.9970 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7912    2.6142    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9068    3.4590    1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0636    4.5709    1.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0883    4.8531    0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1004    4.1506   -0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9228    3.0336   -0.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9834    5.8158    0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2489    6.9682    1.1400 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6961    5.3556    0.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    3.9374    0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9837    3.4954    0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0561    2.0541    0.4609 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0987   -0.0942   -0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4603   -0.5762   -0.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6872   -1.6842   -0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5461   -4.4842   -0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5760   -4.2515   -1.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4014    4.4018   -1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7963    2.5236   -1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8751    3.4946    1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4836   -0.3593   -1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  2  0  0  0  0
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  9 10  1  0  0  0  0
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 25 48  1  0  0  0  0
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 26 27  1  0  0  0  0
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 27 51  1  0  0  0  0
 28 29  1  0  0  0  0
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 28 53  1  0  0  0  0
M  END
$$$$

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2024-07-11, 1024👍, 0💬