Molecule FYI-1005780

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A

Molecule Summary:

ID: FYI-1005780
Names:
InChIKey: GHPWLLSLLWHDPT-UHFFFAOYSA-N
SMILES: CC(=O)c1c(O)c(Br)cc(Br)c1O

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

Molecule ID: FYI-1005780 Edit

Molecule Structure InChIKey: GHPWLLSLLWHDPT-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)c1c(O)c(Br)cc(Br)c1O

Download SDF Download SVG Structure in 2D SDF:

FYI-1005780
FYIcenter.com

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  1 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005780-3D
FYIcenter.com

 19 19  0     0  0  0  0  0  0999 V2000
    2.4039    2.8282    0.0331 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4029   -2.8292    0.0340 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675   -2.3846   -0.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6663    2.3848   -0.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7533    0.0014   -1.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6721    0.0002   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0249   -1.2079   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254    1.2080   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201    1.2078    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4195   -1.2083    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1309    0.0002   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171   -0.0004    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9236   -0.0005    1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2048   -0.0007    0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508    0.8937    1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2482    0.0065    2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5400   -0.9019    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275   -3.1171   -0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6224    2.2294   -0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
$$$$

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2023-11-23, 2063👍, 0💬