Molecule FYI-1005667

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Molecule Summary:

ID: FYI-1005667
Names:
InChIKey: KDUNHMGENPFXGI-UHFFFAOYSA-N
SMILES: CC1=CC(O)=CC(O)=[H]1Br

Received at FYIcenter.com on: 2023-11-10

Molecule ID: FYI-1005667 Edit

Molecule Structure InChIKey: KDUNHMGENPFXGI-UHFFFAOYSA-N

Molecule Structure SMILES String: CC1=CC(O)=CC(O)=[H]1Br

Download SDF Download SVG Structure in 2D SDF:

FYI-1005667
FYIcenter.com

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4250    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005667-3D
FYIcenter.com

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.0499    0.0685   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725   -0.0366   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2343    1.2183   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6014    1.2321   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3225    2.3797   -0.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2549    0.0326   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4730   -1.1378   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2621   -2.3116   -0.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614   -1.0321   -0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532   -2.3875   -0.0727 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7102    1.1099   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6365   -0.4025    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6376   -0.4028   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6688    2.1456   -0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7106    3.1350   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3391    0.0141   -0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2072   -2.0867   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
$$$$

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2023-11-23, 1728👍, 0💬