Molecule FYI-1004476

A

Molecule Summary:

ID: FYI-1004476
Names:
InChIKey: NWSWVIKHALGAER-UHFFFAOYSA-N
SMILES: C=C3C(=O)OC4CC(C)C2C1OC1C(O)C2(C)C(O)C34

Received at FYIcenter.com on: 2023-09-07

Molecule ID: FYI-1004476 Edit

Molecule Structure InChIKey: NWSWVIKHALGAER-UHFFFAOYSA-N

Molecule Structure SMILES String: C=C3C(=O)OC4CC(C)C2C1OC1C(O)C2(C)C(O)C34

Download SDF Download SVG Structure in 2D SDF:

FYI-1004476
FYIcenter.com

 20 23  0  0  0  0  0  0  0  0999 V2000
    7.0133    4.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6232    4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8696    5.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4772    5.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4948    4.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618    2.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528    2.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1707    2.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0271    1.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2385    0.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8946    0.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6346    0.3592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404    1.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4820    2.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2426    5.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4512    6.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4539    7.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8323    6.6217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  1  0  0  0  0
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 11  7  1  0  0  0  0
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 16  5  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 20  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004476-3D
FYIcenter.com

 40 43  0  0  1  0  0  0  0  0999 V2000
    0.6981    0.4522   -0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8451   -0.2239   -0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9980   -1.2265   -1.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6050   -1.1516   -2.7867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7332   -2.2331   -1.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4844   -1.7430    0.0135 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3626   -2.6998    1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5830   -2.6305    2.1360 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9090   -2.7921    1.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4657   -1.4078    3.0482 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4681   -1.3473    4.1770 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9221   -1.0570    5.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4395    0.0482    4.7188 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4480    0.8274    3.8818 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7992    2.1914    3.7307 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4238    0.0575    2.4981 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6670    0.5188    1.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1217    0.3250    1.6763 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9437    1.7435    1.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042   -0.2737    0.2441 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.1048    0.2962   -1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5050   -1.7705   -0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2656   -3.7300    0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7352   -2.9904    2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4933   -1.5603    3.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4076   -1.8656    4.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3499    0.5297    5.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    0.7989    4.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7656    2.2870    3.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001    0.3017    2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6391    1.6001    1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7305    0.0540    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.0313    2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082    2.2248    2.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8067    0.3310   -0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
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 17 35  1  0  0  0  0
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 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
$$$$

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2023-09-10, 2654👍, 0💬