Molecule FYI-1002591

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A

Molecule Summary:

ID: FYI-1002591
Names:
InChIKey: IOQXSBFSRMLODZ-UHFFFAOYSA-N
SMILES: CC1=CC(Br)CCC1

Received at FYIcenter.com on: 2023-04-10

Molecule ID: FYI-1002591 Edit

Molecule Structure InChIKey: IOQXSBFSRMLODZ-UHFFFAOYSA-N

Molecule Structure SMILES String: CC1=CC(Br)CCC1

Download SDF Download SVG Structure in 2D SDF:

FYI-1002591
FYIcenter.com

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    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
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    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
    3.6373    0.0000    0.0000 Br  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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002591-3D
FYIcenter.com

 19 19  0     1  0  0  0  0  0999 V2000
   -2.3360   -1.2010    0.8124 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3387    1.6604    0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617    1.0412   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065    1.1874    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932   -0.4863   -0.6099 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2342   -0.2894   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1814   -1.0386   -0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075   -0.8736    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6903    1.3994    1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3767    2.7537    0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2877    1.3972   -0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9492    1.4033   -1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643    1.4451    1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5714    1.7363   -0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170   -0.8801   -1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209   -2.1004   -0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9593   -0.7517    1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3108   -0.3689   -0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309   -1.9427   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
$$$$

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2023-04-17, 444👍, 0💬