Molecule FYI-1012959

A

Molecule Summary:

ID: FYI-1012959
Names:
InChIKey: MRMIBTGQLHFLAC-UHFFFAOYSA-N
SMILES: CCCCOC(=O)CCN(CCC(=O)OCCCC)CC(C)C(=O)OC

Received at FYIcenter.com on: 2024-10-31

Molecule ID: FYI-1012959 Edit

Molecule Structure InChIKey: MRMIBTGQLHFLAC-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCOC(=O)CCN(CCC(=O)OCCCC)CC(C)C(=O)OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1012959
FYIcenter.com

 26 25  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1243    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  9 10  1  0  0  0  0
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  6 13  2  0  0  0  0
  8 14  2  0  0  0  0
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 19 20  1  0  0  0  0
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 15 22  1  0  0  0  0
  5 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012959-3D
FYIcenter.com

 61 60  0  0  1  0  0  0  0  0999 V2000
    2.3504   -1.2697    1.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066   -2.0661    0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7041   -1.1941   -0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5636   -2.0111   -1.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0266   -1.2161   -2.4565 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3984   -1.1249   -2.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0918   -0.7314   -1.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8539   -1.4668   -3.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3754   -1.4602   -4.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7952   -1.8554   -5.4380 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2280   -0.8729   -6.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4506   -1.0874   -7.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7939   -0.0035   -8.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7464    0.5340   -8.4634 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4771    0.0600   -9.9123 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6370    0.3377  -11.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0428    1.6490  -11.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1594    1.9411  -12.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5463    3.2568  -13.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2939   -1.8524   -5.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0685   -2.8477   -4.6039 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.7117   -4.3275   -4.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2839   -3.0471   -3.7413 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7051   -2.9945   -3.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6202   -2.9054    0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0588   -2.4962    1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2819   -0.3455   -0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -0.7657   -0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9693   -2.8244   -1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4110   -2.4537   -0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4343   -0.6164   -4.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4065   -2.4091   -4.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5273   -1.0742   -8.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7495   -0.4880  -11.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0257   -3.6930   -4.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3  4  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
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  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 38  1  0  0  0  0
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 10 20  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
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 23 24  2  0  0  0  0
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 25 26  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
M  END
$$$$

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2024-11-23, 873👍, 0💬