Molecule FYI-1006964

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A

Molecule Summary:

ID: FYI-1006964
Names:
InChIKey: QUVCQYQEIOLHFZ-UHFFFAOYSA-N
SMILES: CC3(C)C=Cc1c(ccc2ccc(=O)oc12)O3

Received at FYIcenter.com on: 2024-01-24

Molecule ID: FYI-1006964 Edit

Molecule Structure InChIKey: QUVCQYQEIOLHFZ-UHFFFAOYSA-N

Molecule Structure SMILES String: CC3(C)C=Cc1c(ccc2ccc(=O)oc12)O3

Download SDF Download SVG Structure in 2D SDF:

FYI-1006964
FYIcenter.com

 29 31  0  0  0  0  0  0  0  0999 V2000
    8.4785    6.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4785    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8449    1.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224    1.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0561    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8449    5.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0561    6.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6337    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8449    4.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0561    3.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    3.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6337    3.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2673    5.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224    4.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2673    4.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7792    7.5049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6898    6.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2418    5.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2457    6.0942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6898    4.1958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7792    3.6839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8449    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2673    1.3986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6337    6.2937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0561    7.6923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006964-3D
FYIcenter.com

 29 31  0     0  0  0  0  0  0999 V2000
   -2.5391   -0.8760   -0.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580    1.1976   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9569    2.1150    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2119    0.4002    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634    0.2253   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1728   -0.9131   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175    1.6157   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0905    0.4212    1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0989    0.4230   -1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852    1.5407   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284    0.0507   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6125   -1.2166    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993   -2.1897   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7882   -2.3420   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0618   -1.3309    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8268   -0.2372    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2461    1.1162    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7866    2.5967   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7019    1.3285    1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4766    0.3606    2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7597   -0.4469    1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7108    1.3302   -1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7682   -0.4451   -1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4910    0.3639   -2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766    2.4366   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2314   -3.0744   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108   -3.3437    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5107   -2.3182    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9083   -0.3182    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-31, 224👍, 0💬