Molecule FYI-1005782

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A

Molecule Summary:

ID: FYI-1005782
Names:
InChIKey: XLPKBJXZQQPGDQ-UHFFFAOYSA-N
SMILES: Cc1cc(O)c(Br)c(O)c1

Received at FYIcenter.com on: 2023-11-14

Molecule ID: FYI-1005782 Edit

Molecule Structure InChIKey: XLPKBJXZQQPGDQ-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc1cc(O)c(Br)c(O)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1005782
FYIcenter.com

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005782-3D
FYIcenter.com

 17 17  0     0  0  0  0  0  0999 V2000
   -2.9863    0.0002   -0.0004 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358   -2.4073    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0356    2.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050    0.0000    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0078    1.2080    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076   -1.2080    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873   -1.2081    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3871    1.2080    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0847    0.0000    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964   -0.0001   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5549    2.1479    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466   -2.1525    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5926   -0.8936   -0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908    0.8663   -0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.0270    1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9934   -2.2356    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3808    3.1265   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  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  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
$$$$

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2023-11-23, 2522👍, 0💬