Molecule FYI-1006392

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A

Molecule Summary:

ID: FYI-1006392
Names:
InChIKey: LKDRXBCSQODPBY-UHFFFAOYSA-O
SMILES: OCC1(O)[OH+]CC(O)C(O)C1O

Received at FYIcenter.com on: 2023-12-14

Molecule ID: FYI-1006392 Edit

Molecule Structure InChIKey: LKDRXBCSQODPBY-UHFFFAOYSA-O

Molecule Structure SMILES String: OCC1(O)[OH+]CC(O)C(O)C1O

Download SDF Download SVG Structure in 2D SDF:

FYI-1006392
FYIcenter.com

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.8498    1.9124    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    4.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.1124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.1124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006392-3D
FYIcenter.com

 25 25  0  0  1  0  0  0  0  0999 V2000
    3.6107    0.8759    0.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5710    0.2240    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0709    0.1622   -1.3050 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0191    1.5161   -1.7787 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4396   -0.1865   -1.2544 O   0  3  0  0  0  0  0  0  0  0  0  0
    4.7434   -1.5531   -1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0142   -2.4481   -2.0824 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5314   -2.1278   -3.3700 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019   -2.2128   -2.0281 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9767   -2.5913   -0.7587 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2404   -0.7194   -2.2500 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8550   -0.3979   -2.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1806    1.2404    1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448    0.8065    0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4378   -0.7545    0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0771    1.7138   -1.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8202    0.3812   -0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5172   -1.8394   -0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8321   -1.6524   -1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421   -3.4973   -1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -2.4413   -4.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9726   -2.7912   -2.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280   -3.5689   -0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972   -0.4641   -3.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4328   -1.0906   -1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
$$$$

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2023-12-29, 2219👍, 0💬