Molecule FYI-1004090

A

Molecule Summary:

ID: FYI-1004090
Names:
InChIKey: HLEXJAVJCZLRTH-UHFFFAOYSA-N
SMILES: C[CH:1]1[O:1][CH:1](C)[CH:1](C)[O:1]1

Received at FYIcenter.com on: 2023-08-10

Molecule ID: FYI-1004090 Edit

Molecule Structure InChIKey: HLEXJAVJCZLRTH-UHFFFAOYSA-N

Molecule Structure SMILES String: C[CH:1]1[O:1][CH:1](C)[CH:1](C)[O:1]1

Download SDF Download SVG Structure in 2D SDF:

FYI-1004090
FYIcenter.com

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.1326    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  1  0  0
    1.1326    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  1  0  0
    2.4643    0.3903    0.0000 O   0  0  0  0  0  0  0  0  0  1  0  0
    3.2870    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  1  0  0
    2.4643    2.6555    0.0000 O   0  0  0  0  0  0  0  0  0  1  0  0
    0.0000    3.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004090-3D
FYIcenter.com

 20 20  0     1  0  0  0  0  0999 V2000
   -0.5729    1.1520    0.2967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5465   -1.1940    0.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788    0.6848    0.3472 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6835   -0.6682   -0.3300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3608   -0.0389    0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6984    1.6686   -0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267   -1.6101   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072    0.0059   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0544    0.5879    1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5684   -0.5663   -1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7435   -0.0990    1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7363    1.3241   -0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.8265   -1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485    2.6463    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6473   -2.5915   -0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7799   -1.2236   -0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9105   -1.7752    1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1378    0.8839   -0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1284    0.0697   -1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1184   -0.8994   -0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  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 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
$$$$

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2023-08-25, 2302👍, 0💬