Molecule FYI-1005088

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A

Molecule Summary:

ID: FYI-1005088
Names:
InChIKey: HIJRJVVSABWXKG-UHFFFAOYSA-N
SMILES: NNC1=NCCN1.Br

Received at FYIcenter.com on: 2023-10-12

Molecule ID: FYI-1005088 Edit

Molecule Structure InChIKey: HIJRJVVSABWXKG-UHFFFAOYSA-N

Molecule Structure SMILES String: NNC1=NCCN1.Br

Download SDF Download SVG Structure in 2D SDF:

FYI-1005088
FYIcenter.com

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.9125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    1.3314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    1.3314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7451    1.8037    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005088-3D
FYIcenter.com

 17 16  0  0  0  0  0  0  0  0999 V2000
    2.9617   -1.2130    1.3919 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005   -0.7458    0.2045 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1082   -0.7304   -1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3106   -1.1403   -1.1653 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7415   -0.9891   -2.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5051   -0.4413   -3.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5445   -0.2680   -2.2259 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188    2.6726   -0.4850 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3841   -2.0204    1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370   -1.5528    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325   -0.3923    0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0618   -1.9659   -2.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787   -0.2596   -2.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -1.1800   -4.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7259    0.5266   -3.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854    0.0887   -2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    2.1003   -0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
$$$$

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2023-10-27, 2746👍, 0💬