Molecule FYI-1002827

A

Molecule Summary:

ID: FYI-1002827
Names:
InChIKey: HBZLFZGMTCFSPH-ACCUITESSA-N
SMILES: CC3/4CCC2C1CCC(=O)C=C1CCC2C3CCC4=C/C(=O)O

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

Molecule ID: FYI-1002827 Edit

Molecule Structure InChIKey: HBZLFZGMTCFSPH-ACCUITESSA-N

Molecule Structure SMILES String: CC3/4CCC2C1CCC(=O)C=C1CCC2C3CCC4=C/C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1002827
FYIcenter.com

 23 26  0  0  0  0  0  0  0  0999 V2000
    3.8759    1.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    2.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3489    1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7183    0.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551    1.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2225    3.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    4.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7837    4.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5287    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9613    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3307    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7634    1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1328    0.7493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8265    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4572    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0246    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 10  2  0  0  0  0
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 15  6  1  0  0  0  0
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 19 18  1  0  0  0  0
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 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 23  5  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002827-3D
FYIcenter.com

 49 52  0  0  1  0  0  0  0  0999 V2000
    1.0738   -1.2505   -1.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403   -0.7281   -0.9366 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8635   -1.5417    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8165   -1.4218    1.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813    0.0295    1.7427 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.0782    0.1886    2.2652 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.4325   -0.6565    3.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9254   -0.4996    3.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2937    0.9481    4.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2580    1.2864    4.6833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4889    1.9890    3.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4661    1.6631    2.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2246    2.7853    1.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5858    2.4126    1.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379    1.0293    0.5581 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4448    0.7527   -0.5228 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1908    1.5108   -1.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8429    0.6391   -2.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070   -0.5089   -2.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6692   -0.9704   -2.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6191   -0.4808   -3.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496   -0.2998   -4.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1552   -0.3319    4.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0933    0.2561   -3.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8729   -0.2988   -1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4 29  1  0  0  0  0
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  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
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  7  8  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  2  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
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 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
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 18 19  1  0  0  0  0
 18 46  1  0  0  0  0
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 20 48  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 49  1  0  0  0  0
M  END
$$$$

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2023-05-31, 1627👍, 0💬