Molecule FYI-1005622

A

Molecule Summary:

ID: FYI-1005622
Names:
InChIKey: NIKHGUQULKYIGE-OTCXFQBHSA-N
SMILES: C=C3C[C@@]24CC[C@@H]1[C@](C)(C(=O)O)CCC[C@@]1(C)[C@@H]2CC[C@@H]3C4

Received at FYIcenter.com on: 2023-11-08

Molecule ID: FYI-1005622 Edit

Molecule Structure InChIKey: NIKHGUQULKYIGE-OTCXFQBHSA-N

Molecule Structure SMILES String: C=C3C[C@@]24CC[C@@H]1[C@](C)(C(=O)O)CCC[C@@]1(C)[C@@H]2CC[C@@H]3C4

Download SDF Download SVG Structure in 2D SDF:

FYI-1005622
FYIcenter.com

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.2729    1.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458    2.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342    3.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5729    4.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    3.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729    1.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0904    3.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0361    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2922    4.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9225    3.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9818    5.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2491    2.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4687    3.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7656    3.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3425    2.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479    5.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4067    6.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5115    5.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8739    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8158    1.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  1  0  0  0
  6 11  1  1  0  0  0
  9 12  1  1  0  0  0
 10 13  1  6  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  7 17  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 10  1  0  0  0  0
  8 21  1  1  0  0  0
  2 22  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005622-3D
FYIcenter.com

 52 55  0     1  0  0  0  0  0999 V2000
   -2.8575    1.5954    1.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9635   -0.3978    1.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999    0.7980   -0.2837 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0507   -0.6078   -0.5759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4701   -0.7770   -0.1331 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2736    0.4765   -0.6428 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2341    0.8963    1.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610    1.9550   -0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090   -0.0771    1.1223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6592    1.7847   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9845   -1.7787   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0361    0.9537   -1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261    0.3777   -0.5011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0683   -2.0328   -0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8707   -1.5091    1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599    0.3054   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5984   -0.9948    1.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3302   -0.9297   -1.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5823   -2.1755   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5378    1.5494   -1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2894    0.4512    0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3506    0.1371   -0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0074   -0.6717   -1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1663    2.9051   -0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0691    0.0669    1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2313    2.6561   -0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6516   -1.9876   -1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4397   -2.7138    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2922    2.0123   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3039   -1.7088    1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4028   -1.0725   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7445    0.4569   -1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472    1.6611    2.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 52  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  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  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 18  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 19  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 22  2  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-13, 1730👍, 0💬