Molecule FYI-1012318

A

Molecule Summary:

ID: FYI-1012318
Names:
InChIKey: MSMNKMNWRGMXFJ-PZJWPPBQSA-N
SMILES: CCCC(=O)CC[C@H](C)C2=CCC=C[C@H](Cc1cccc(C)c1)C2

Received at FYIcenter.com on: 2024-08-27

Molecule ID: FYI-1012318 Edit

Molecule Structure InChIKey: MSMNKMNWRGMXFJ-PZJWPPBQSA-N

Molecule Structure SMILES String: CCCC(=O)CC[C@H](C)C2=CCC=C[C@H](Cc1cccc(C)c1)C2

Download SDF Download SVG Structure in 2D SDF:

FYI-1012318
FYIcenter.com

 24 25  0  0  1  0  0  0  0  0999 V2000
   13.4819    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0570    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8446    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8446    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6322    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4198    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2072    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2072    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4686    4.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7801    5.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9072    6.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5072    6.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6343    5.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9459    4.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2694    5.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3172    4.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9523    5.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127    2.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776    2.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299    3.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903    1.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9948    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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  5  4  2  0  0  0  0
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 14 13  1  0  0  0  0
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 15  9  1  0  0  0  0
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 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 17  1  0  0  0  0
 23 21  1  0  0  0  0
  8 24  1  6  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012318-3D
FYIcenter.com

 56 57  0  0  1  0  0  0  0  0999 V2000
    6.9889    6.4017   -7.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9072    6.6456   -6.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7912    5.3395   -5.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7246    5.5852   -4.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2590    6.6228   -3.6501 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2157    4.4493   -3.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0906    4.8182   -1.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5487    3.7268   -0.7373 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1725    4.1590    0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0259    3.3544   -0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4045    2.1218   -1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8112    1.6395   -1.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7283    2.5573   -2.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7228    3.8932   -2.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8330    4.9186   -1.7182 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5993    6.2259   -1.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7714    6.0932   -0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0542    5.8217   -0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1295    5.6536   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9391    5.7834    1.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6787    6.1048    1.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4770    6.3228    3.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5965    6.2446    0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0839    4.3760   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8701    5.8038   -8.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7986    7.1954   -6.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6601    4.7073   -5.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8882    4.7919   -5.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2560    4.2438   -3.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6158    3.5595   -3.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0310    5.0359   -1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302    5.7528   -1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9463    2.8324   -0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9578    6.6873   -2.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2269    5.7381   -1.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6126    6.4826    1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7915    3.9158    0.2161 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 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
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  8  7  1  0  0  0  0
  8 36  1  6  0  0  0
  9 37  1  0  0  0  0
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  9 39  1  0  0  0  0
 10 11  2  0  0  0  0
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 16 17  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
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 24 56  1  0  0  0  0
M  END
$$$$

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