Molecule Editor

Molecule ID: FYI-1014402 Edit

Molecule Structure InChIKey: UWFVPIONPFBCMV-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)Nc1ccc(O)cc1Br

Download SDF Download SVG Structure in 2D SDF:

FYI-1014402
FYIcenter.com

 12 12  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    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
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014402-3D
FYIcenter.com

 20 20  0     0  0  0  0  0  0999 V2000
   -0.2813    3.0240   -0.0019 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8040   -0.8273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -1.6364   -0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882    0.4810    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2228    0.1808    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469    1.1836    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608   -1.1604    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1002    0.8450    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5139   -1.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4835   -0.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6671   -0.4104    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9891    0.3153    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185   -1.9997    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8108    1.4742    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611    1.6223    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8081   -2.5450   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0571    0.9627    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0788    0.9196   -0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8089   -0.4077    0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3340   -0.0118    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
$$$$