Molecule FYI-1011978

A

Molecule Summary:

ID: FYI-1011978
Names:
InChIKey: XZHWSTJFHFQEOY-NVOKHFLUSA-N
SMILES: C/C(=C\\CC/C(C)=C/COC1OC(CO)C(O)C(O)C1O)CO

Received at FYIcenter.com on: 2024-08-14

Molecule ID: FYI-1011978 Edit

Molecule Structure InChIKey: XZHWSTJFHFQEOY-NVOKHFLUSA-N

Molecule Structure SMILES String: C/C(=C\CC/C(C)=C/COC1OC(CO)C(O)C(O)C1O)CO

Download SDF Download SVG Structure in 2D SDF:

FYI-1011978
FYIcenter.com

 23 23  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   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
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14  9  1  0  0  0  0
 15  8  1  0  0  0  0
 16  7  1  0  0  0  0
 17  2  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1011978-3D
FYIcenter.com

 51 51  0     1  0  0  0  0  0999 V2000
   -2.2011   -1.2185    0.6585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105   -1.0570   -1.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5278    1.6839   -1.2897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0462    1.0243    1.2581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0041   -0.1754   -2.7655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186   -0.8481    3.1664 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099    4.0309   -0.2945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7799    1.2236   -0.7849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7240    1.1782    0.7454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0776   -0.1717   -1.3454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8159    0.0362    1.2380 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1388   -1.2353   -0.7707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8673   -0.1309    2.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0427   -2.2458   -1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079   -1.8850   -1.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3529   -2.1221   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   -1.7529   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1729   -0.4009    0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9899   -2.8333    1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5121    0.7544   -0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686    1.6696    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182    2.7655   -0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068    1.7102    1.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7541   -0.6901    3.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487    0.8411    3.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5704    1.7832    0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6129    0.5087   -3.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2733   -2.8993   -1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126   -2.7888   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686   -0.9384    4.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7204   -1.3817   -2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0868   -1.7389   -1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4330   -2.5413    0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2579   -0.2594    0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560   -0.4231    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7767    0.8435   -1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4778    2.6918   -1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254    2.7179   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    2.5534    2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192    1.8341    1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    0.8001    2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1173    4.7082   -0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 31  1  0  0  0  0
  4  9  1  0  0  0  0
  4 32  1  0  0  0  0
  5 10  1  0  0  0  0
  5 33  1  0  0  0  0
  6 13  1  0  0  0  0
  6 36  1  0  0  0  0
  7 22  1  0  0  0  0
  7 51  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  2  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
M  END
$$$$

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2024-10-14, 1737👍, 0💬