Molecule FYI-1005682

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Molecule Summary:

ID: FYI-1005682
Names:
InChIKey: UXSHRKILYILVSD-UHFFFAOYSA-N
SMILES: COC(=O)c1cc(O)c(Br)c(O)c1

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

Molecule ID: FYI-1005682 Edit

Molecule Structure InChIKey: UXSHRKILYILVSD-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)c1cc(O)c(Br)c(O)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1005682
FYIcenter.com

 13 13  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
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    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
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    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
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005682-3D
FYIcenter.com

 20 20  0     0  0  0  0  0  0999 V2000
    3.9402   -0.3353   -0.1027 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8130   -0.7202   -0.3816 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7385   -2.4980    0.1834 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682    2.2700   -0.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7337    1.3611    0.5986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174    0.1975    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1081    1.3143   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1579   -1.0780    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269   -1.2367    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4928    1.1557   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522   -0.1198   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1609    0.3641    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2440   -0.6748   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272    2.3092   -0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7818   -1.9615    0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7081   -2.4370    0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6974    3.0567   -0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6133   -1.6033   -0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5932    0.1678   -0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6205   -0.5985    0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
$$$$

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2023-11-18, 993👍, 0💬