Molecule FYI-1014394

A

Molecule Summary:

ID: FYI-1014394
Names:
InChIKey: WSPKULGBZAOXCJ-UHFFFAOYSA-N
SMILES: Oc3ccc(CC(O)C(O)Cc1c[nH]c2ccccc12)cc3

Received at FYIcenter.com on: 2025-04-13

Molecule ID: FYI-1014394 Edit

Molecule Structure InChIKey: WSPKULGBZAOXCJ-UHFFFAOYSA-N

Molecule Structure SMILES String: Oc3ccc(CC(O)C(O)Cc1c[nH]c2ccccc12)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1014394
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
    9.3416    6.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7111    6.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6479    5.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2153    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8459    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9090    5.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9785    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    3.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
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 21 12  1  0  0  0  0
 22 11  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014394-3D
FYIcenter.com

 41 43  0     1  0  0  0  0  0999 V2000
    0.4482    2.1780    1.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    1.9557   -0.9419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0241   -1.4584   -0.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9098    1.2900    0.0581 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3837    1.0267    0.3264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0756    0.8323   -0.1269 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3418    1.2064   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830    0.9543   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0847    0.7230    1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980   -0.3141   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.0751    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7377    1.9205   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4035    0.1411    0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9465   -1.6466   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6404   -1.1062    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4168    0.9830    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6071   -1.2383    0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8441   -2.6881   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1700   -2.4197    0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8371   -0.9340   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1381    2.9415    0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5015   -3.7178   -0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8501   -3.2440    0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9906   -2.4259   -0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
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  2  6  1  0  0  0  0
  2 33  1  0  0  0  0
  3 22  1  0  0  0  0
  3 41  1  0  0  0  0
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  4 30  1  0  0  0  0
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  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 29  1  0  0  0  0
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 16 20  1  0  0  0  0
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 20 22  2  0  0  0  0
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 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
$$$$

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2025-04-26, 650👍, 0💬