Molecule FYI-1005781

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A

Molecule Summary:

ID: FYI-1005781
Names:
InChIKey: AXKQYRSCSPGWBY-UHFFFAOYSA-N
SMILES: CC(=O)c1cc(Br)c(O)c(Br)c1O

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

Molecule ID: FYI-1005781 Edit

Molecule Structure InChIKey: AXKQYRSCSPGWBY-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)c1cc(Br)c(O)c(Br)c1O

Download SDF Download SVG Structure in 2D SDF:

FYI-1005781
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
    2.4249    6.3000    0.0000 O   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
    4.7867    4.9994    0.0000 Br  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
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  2  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-1005781-3D
FYIcenter.com

 19 19  0     0  0  0  0  0  0999 V2000
    1.9122    2.8031   -0.1284 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1753   -2.9155    0.1230 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1007    2.1679   -0.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    0.0068   -0.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1352    0.5851    0.5399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9739   -0.2079    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414    1.0339   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2134   -1.3762    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515    1.1075   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121   -0.0610   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -1.3029    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269   -0.3106    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1150   -1.5303   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6942   -2.3494    0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2211   -2.3048    0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529   -1.9121   -1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1052   -1.2378   -0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0396    1.9567   -0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4376    0.9426   -0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  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, 2260👍, 0💬