Molecule FYI-1005528

A

Molecule Summary:

ID: FYI-1005528
Names:
InChIKey: MXTCKNHXBBXULO-ZJDHVTHPSA-N
SMILES: CC2=CC(=O)[C@H]1C(C)(C)CCC[C@]1(C)[C@H]2/C=C/c3ccoc3

Received at FYIcenter.com on: 2023-11-02

Molecule ID: FYI-1005528 Edit

Molecule Structure InChIKey: MXTCKNHXBBXULO-ZJDHVTHPSA-N

Molecule Structure SMILES String: CC2=CC(=O)[C@H]1C(C)(C)CCC[C@]1(C)[C@H]2/C=C/c3ccoc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1005528
FYIcenter.com

 22 24  0  0  1  0  0  0  0  0999 V2000
    7.0656    0.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0656    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    3.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    4.4835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0656    4.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    4.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    5.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    6.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0656    5.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4655    5.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7655    7.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    3.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
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  5  4  2  0  0  0  0
  6  4  1  6  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  2  1  0  0  0  0
  8  9  1  6  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
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 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15 11  1  0  0  0  0
 16  7  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
 19  6  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
  7 22  1  6  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005528-3D
FYIcenter.com

 48 50  0     1  0  0  0  0  0999 V2000
    3.7784    1.8880    0.4105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0505   -0.7499   -0.3873 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9373   -0.3399    0.2413 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3344    0.0622   -0.3411 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4996   -0.9788   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5811   -1.7796   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243    0.6699   -0.3612 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9906   -2.3756   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6882   -2.7975    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8963   -0.2841    1.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608    1.5004    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -1.0897    1.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6556   -0.6054   -1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2951    2.1316   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5654    2.5011    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171    0.4177    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7549    3.1944   -0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5440    0.0492   -0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9061   -0.2139   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4388   -0.1389    1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8951   -0.5835   -1.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7643   -0.4776    0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1876    0.1449   -1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3613   -1.7753   -1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7560   -3.1378   -0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311   -2.3776   -1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343   -2.9518    1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6276   -0.9412    2.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740    0.7230    2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761   -1.6257    1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0515   -1.6567    1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3491   -0.1161    1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4153   -1.3958   -1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2915   -0.4692   -2.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1642    0.3155   -0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8508    3.5432    0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9610   -0.7660   -2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5915   -0.5667    1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 12 34  1  0  0  0  0
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 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  2  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
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 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
$$$$

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2023-11-09, 1488👍, 0💬