Molecule FYI-1014296

A

Molecule Summary:

ID: FYI-1014296
Names:
InChIKey: XPLUASBEIHLKAH-UHFFFAOYSA-N
SMILES: CCOP(=O)(OCC)Oc1ccc(C(C)(C)C)cc1C(C)(C)C

Received at FYIcenter.com on: 2025-03-25

Molecule ID: FYI-1014296 Edit

Molecule Structure InChIKey: XPLUASBEIHLKAH-UHFFFAOYSA-N

Molecule Structure SMILES String: CCOP(=O)(OCC)Oc1ccc(C(C)(C)C)cc1C(C)(C)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1014296
FYIcenter.com

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6374    1.4000    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
    2.4249    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    6.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4999    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014296-3D
FYIcenter.com

 54 54  0     0  0  0  0  0  0999 V2000
   -2.4713    0.9446    0.7195 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3948   -0.1771    0.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889    2.1163   -0.3869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9056    0.2820    0.3576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264    1.4275    2.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2437   -2.3564   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441    0.5814    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016   -1.0411   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208    0.3710    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1834   -0.8514   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0428   -0.0084    0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799   -3.3445   -0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996   -2.1909   -1.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6028   -3.1125    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7283    0.9144    1.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6034    1.7497   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0436   -0.6523   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8763    1.4039    0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4945    1.2142    0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3985    1.8124   -1.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3225   -0.8617    1.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867    3.0787   -2.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  2  0  0  0  0
  2 11  1  0  0  0  0
  3 20  1  0  0  0  0
  4 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 24  1  0  0  0  0
 11 19  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
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 13 29  1  0  0  0  0
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 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
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 16 37  1  0  0  0  0
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 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
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 17 42  1  0  0  0  0
 18 19  2  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
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 23 54  1  0  0  0  0
M  END
$$$$

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2025-04-11, 126👍, 0💬