Molecule FYI-1005500

A

Molecule Summary:

ID: FYI-1005500
Names:
InChIKey: KUJRPWHRNRBXDI-PATZMLQKSA-N
SMILES: C/C(O)=C\\C2=CCC[C@H]3[C@@](C)(C(=O)OCCc1ccc(F)c(F)c1)CCC[C@]23C

Received at FYIcenter.com on: 2023-10-31

Molecule ID: FYI-1005500 Edit

Molecule Structure InChIKey: KUJRPWHRNRBXDI-PATZMLQKSA-N

Molecule Structure SMILES String: C/C(O)=C\C2=CCC[C@H]3[C@@](C)(C(=O)OCCc1ccc(F)c(F)c1)CCC[C@]23C

Download SDF Download SVG Structure in 2D SDF:

FYI-1005500
FYIcenter.com

 29 31  0  0  1  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    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
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    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
    4.8499    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 F   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
   12.1244    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   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  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  6  0  0  0
 16 10  1  1  0  0  0
 11  9  1  0  0  0  0
 11  5  1  0  0  0  0
 11 12  1  6  0  0  0
 13 11  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
 16  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  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  1  0  0  0  0
 25 23  2  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 28 27  2  0  0  0  0
 28 21  1  0  0  0  0
 29 17  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005500-3D
FYIcenter.com

 59 61  0  0  1  0  0  0  0  0999 V2000
    4.8462   -2.3547   -0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7888   -1.3107   -0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073   -0.4849   -1.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9951   -1.0688    0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8394   -1.7267    2.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3804   -3.0080    1.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283   -3.1847    1.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727   -2.4638    2.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985   -1.0405    2.4174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8196    0.2433    2.6638 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0574   -0.3639    3.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2708    0.2830    3.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2012   -0.2165    4.5890 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341    1.0874    2.4161 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8182    1.5596    2.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041    2.9020    1.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6068    3.2008    1.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1500    3.8633    2.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5212    4.1464    2.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3737    3.7531    1.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6816    4.0368    1.9540 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8672    3.0557    0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6941    2.6496   -0.1888 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5042    2.7680    0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0606   -0.9646    3.3805 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4889   -1.8984    4.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3568   -2.5327    0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3109   -3.6929    2.7915 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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  2  3  1  0  0  0  0
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  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  2  3  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
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  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 28  1  0  0  0  0
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 28 29  1  1  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
M  END
$$$$

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2023-11-09, 2079👍, 0💬