Molecule FYI-1002828

A

Molecule Summary:

ID: FYI-1002828
Names:
InChIKey: GAHQYTUGPPZEML-BNZHPNKGSA-N
SMILES: C/C(/C=C/C(=O)O)=C/2C(=O)CC3C1CCC(=O)CC1CCC23C

Received at FYIcenter.com on: 2023-04-23

Molecule ID: FYI-1002828 Edit

Molecule Structure InChIKey: GAHQYTUGPPZEML-BNZHPNKGSA-N

Molecule Structure SMILES String: C/C(/C=C/C(=O)O)=C/2C(=O)CC3C1CCC(=O)CC1CCC23C

Download SDF Download SVG Structure in 2D SDF:

FYI-1002828
FYIcenter.com

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2517    8.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    7.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    6.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    5.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    4.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    4.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    5.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9662    5.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4704    3.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1009    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683    1.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6050    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9745    1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9112    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4071    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8878    6.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    8.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8891    7.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1015    8.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1015    9.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    7.7160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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  5  4  2  0  0  0  0
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  8  7  1  0  0  0  0
  8  3  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
 12 11  1  0  0  0  0
 12  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
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 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 17 11  1  0  0  0  0
 18  8  1  0  0  0  0
 19  2  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002828-3D
FYIcenter.com

 47 49  0     1  0  0  0  0  0999 V2000
    1.0582   -3.7149    0.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7915    1.8703    0.8355 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1478    1.9992    0.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1685    2.8461   -0.2654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1587   -0.9923    0.1427 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0712   -0.3467   -0.5476 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4687   -0.3014   -0.2487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3814    1.1864    0.1900 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1776    1.1067   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147    1.8947   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243   -2.4987   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6957   -0.9592    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1404   -1.3176   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6424    1.9468   -0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0317   -0.3809   -2.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739   -2.6552    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4247   -1.1145    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2876   -2.2479    0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199    0.2145    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2929    0.5463    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    1.9081    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4956    2.9086    0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 18  2  0  0  0  0
  3 23  1  0  0  0  0
  3 47  1  0  0  0  0
  4 23  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
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  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
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  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
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 11 31  1  0  0  0  0
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 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  2  0  0  0  0
 14 18  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
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 15 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
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 21 22  2  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
$$$$

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2023-05-31, 2541👍, 0💬