Molecule FYI-1003639

A

Molecule Summary:

ID: FYI-1003639
Names:
InChIKey: CBYLJZWDXSXAIE-BQYQJAHWSA-N
SMILES: CCCCCC/C=C/CCCCCCCC(=O)NCCc1ccc(O)cc1

Received at FYIcenter.com on: 2023-07-14

Molecule ID: FYI-1003639 Edit

Molecule Structure InChIKey: CBYLJZWDXSXAIE-BQYQJAHWSA-N

Molecule Structure SMILES String: CCCCCC/C=C/CCCCCCCC(=O)NCCc1ccc(O)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1003639
FYIcenter.com

 27 27  0  0  0  0  0  0  0  0999 V2000
   26.6736    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2486    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0362    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3989    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
 27 26  2  0  0  0  0
 27 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003639-3D
FYIcenter.com

 66 66  0  0  0  0  0  0  0  0999 V2000
    1.5300    0.5179   -0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0463    0.5129   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702   -0.8214   -1.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0911   -0.8318   -1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6072   -2.1674   -1.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1282   -2.1722   -1.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6423   -3.4824   -2.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4149   -4.2843   -1.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9316   -5.5940   -2.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4526   -5.6003   -2.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9679   -6.9369   -2.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5305   -8.2940   -3.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0941   -9.6085   -3.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2376  -10.4270   -3.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2153   -8.6329   -4.5815 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6611   -8.5085   -4.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1343   -7.3732   -5.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6378   -7.2857   -5.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3895   -8.0078   -6.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7838   -7.9264   -6.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.7763   -6.9999   -5.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4182    0.6948    0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4154    1.3279   -1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1953   -1.0033   -2.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4664   -0.0184   -2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3644   -3.7770   -3.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6937   -3.9893   -0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5511   -6.3955   -1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8647   -6.7746   -1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1 29  1  0  0  0  0
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  2  3  1  0  0  0  0
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  6  7  1  0  0  0  0
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  6 40  1  0  0  0  0
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 15 16  1  0  0  0  0
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 20 21  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 27  2  0  0  0  0
 22 23  2  0  0  0  0
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 23 24  1  0  0  0  0
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 25 64  1  0  0  0  0
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 27 66  1  0  0  0  0
M  END
$$$$

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2023-07-29, 3095👍, 0💬