Molecule FYI-1001635

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A

Molecule Summary:

ID: FYI-1001635
SMILES: CC(=O)C1CCC2C3CC=C4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C

Received at FYIcenter.com on: 2022-10-12

Molecule ID: FYI-1001635 Edit

Molecule Structure SMILES String: CC(=O)C1CCC2C3CC=C4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C

Download SDF Download SVG Structure in 2D SDF:

FYI-1001635
FYIcenter.com

 27 30  0  0  0  0  0  0  0  0999 V2000
    6.1753   11.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9628   12.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9628   13.5620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7504   11.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715   12.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347   10.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2347    9.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021    8.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    8.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042    4.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4410    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084    2.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452    1.0404    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9047    0.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9855    1.9772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8819    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430    5.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    6.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757    6.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389    7.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    7.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409    9.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041   10.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9356   10.5022    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
  4  2  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
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  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  2  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
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 21 20  1  0  0  0  0
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 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 23  8  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 26  4  1  0  0  0  0
 26  7  1  0  0  0  0
 27 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001635-3D
FYIcenter.com

 59 62  0  0  1  0  0  0  0  0999 V2000
    2.2241    0.8026    2.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2911   -0.3374    1.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4104   -0.4238    0.7268 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4423   -1.3787    1.6543 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4883   -1.0680    2.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5853   -0.2489    2.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0690   -0.0971    0.6139 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0404    0.1636   -0.5083 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5654    1.5665   -0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3861    1.8920   -1.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1814    0.9800   -2.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3890    1.5730   -2.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6144    1.1024   -1.9843 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.5005    1.2579   -0.5680 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5154    2.6740    0.2213 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3865    3.4843   -0.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7993    2.4044    1.6131 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7700    3.4348   -0.4149 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7061   -0.4107   -2.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5472   -1.1182   -1.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.5585   -1.8436 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7066   -1.2668   -3.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1300   -0.9132   -0.6503 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4794   -2.3280   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3127   -2.5682    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3001   -1.3874    0.3583 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5121   -1.3236   -0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371    1.4949    2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633    1.3637    2.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9965    0.4112    3.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9706   -2.3523    1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9207   -2.0027    3.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.5475    3.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5429   -0.7758    2.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7355    0.7266    2.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3716    0.7516    0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4791    0.1708   -1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1758    1.6750    0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4767    2.9541   -1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3616    2.6718   -2.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4308    1.2874   -3.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3134   -0.9639   -4.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6556   -1.0808   -3.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8315   -2.3590   -3.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7185   -0.8904    0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2503   -3.0910   -0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7570   -2.7826    1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7799   -3.4859   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441   -2.0979   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1564   -1.4713   -1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0458   -0.3430   -1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  2  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 13 43  1  0  0  0  0
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 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 52  1  0  0  0  0
 24 25  1  0  0  0  0
 24 53  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 27  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
M  END
$$$$

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2022-10-21, 436👍, 0💬