Molecule FYI-1005680

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A

Molecule Summary:

ID: FYI-1005680
Names:
InChIKey: WPNXLBKYYDXMCX-UHFFFAOYSA-N
SMILES: COc1cc(OC(C)=O)cc(C)c1Br

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

Molecule ID: FYI-1005680 Edit

Molecule Structure InChIKey: WPNXLBKYYDXMCX-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1cc(OC(C)=O)cc(C)c1Br

Download SDF Download SVG Structure in 2D SDF:

FYI-1005680
FYIcenter.com

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8952    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8952    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4703    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4703    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1077    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2579    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8952    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8952    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1076    5.6000    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
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005680-3D
FYIcenter.com

 25 25  0     0  0  0  0  0  0999 V2000
   -3.6942   -0.5777   -0.3098 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2322   -0.0860    0.8229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0576    1.9321    0.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    0.3352   -1.4516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092   -1.5563   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9001   -0.1992    0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560   -1.4404    0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2864    0.8105    0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304   -0.4308    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788    0.9261    0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5425   -2.9083   -0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0119    0.1965   -0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2078    2.6970   -0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4580    0.3014    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0068   -2.3102    0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5040    1.8928    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2897   -3.2319    0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9845   -2.9031   -1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533   -3.6686   -0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9761    3.4554   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5181    2.0714   -1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671    3.2021   -0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5889    1.1060    0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0535    0.5332   -0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -0.6510    0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
$$$$

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2023-11-18, 373👍, 0💬