Molecule FYI-1013175

A

Molecule Summary:

ID: FYI-1013175
Names:
InChIKey: PXPZNJAIAXRMMR-UHFFFAOYSA-N
SMILES: CC(=O)OCC[N+](C)(C)C[B-]35Oc1ccccc1c4cccc(c2ccccc2O3)[n+]45

Received at FYIcenter.com on: 2024-11-18

Molecule ID: FYI-1013175 Edit

Molecule Structure InChIKey: PXPZNJAIAXRMMR-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)OCC[N+](C)(C)C[B-]35Oc1ccccc1c4cccc(c2ccccc2O3)[n+]45

Download SDF Download SVG Structure in 2D SDF:

FYI-1013175
FYIcenter.com

 31 35  0  0  0  0  0  0  0  0999 V2000
    5.0373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    7.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    7.0000    0.0000 B   0  5  0  0  0  0  0  0  0  0  0  0
    1.3999    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    4.9000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  1  2  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
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 11 10  2  0  0  0  0
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 12  7  2  0  0  0  0
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 14 13  1  0  0  0  0
 14  3  1  0  0  0  0
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 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 31 26  1  0  0  0  0
 31  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013175-3D
FYIcenter.com

 57 61  0  0  0  0  0  0  0  0999 V2000
   12.1892   -7.6271   -5.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9686   -6.7068   -5.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0688   -5.6085   -6.2412 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7922   -7.1058   -5.1109 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7835   -6.4495   -4.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9345   -5.2898   -4.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9631   -4.6374   -3.9889 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0814   -3.7150   -4.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0363   -5.6766   -3.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5699   -3.9331   -2.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3109   -2.4939   -3.0920 B   0  5  0  0  0  0  0  0  0  0  0  0
    7.0472   -1.7548   -3.4122 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3661   -1.4036   -2.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0300   -1.7696   -1.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5366   -1.6664   -0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3401   -1.1570    0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6194   -0.6698    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1146   -0.7894   -1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544   -0.3980   -1.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9667    0.9055   -1.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1541    1.2836   -2.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8884    0.3435   -2.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3876   -0.9425   -2.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2451   -2.0088   -3.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6582   -1.9747   -3.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7232   -4.3599   -3.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3401   -4.3559   -3.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1328   -1.2764   -2.4687 N   0  3  0  0  0  0  0  0  0  0  0  0
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   12.4547   -7.9406   -6.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$

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