Molecule FYI-1010492

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Molecule Summary:

ID: FYI-1010492
Names:
InChIKey: XDJAAZYHCCRJOK-UHFFFAOYSA-N
SMILES: COc1ccc(C#N)cc1

Received at FYIcenter.com on: 2024-06-10

Molecule ID: FYI-1010492 Edit

Molecule Structure InChIKey: XDJAAZYHCCRJOK-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1ccc(C#N)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1010492
FYIcenter.com

 10 10  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    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.5000    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
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    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
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  8  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  3  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010492-3D
FYIcenter.com

 17 17  0     0  0  0  0  0  0999 V2000
    2.7922    0.4210    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9129   -0.2823    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4384    0.2782   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188    1.4069   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8708   -0.9958   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3361   -0.0126   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685    1.2615   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5165   -1.1413   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711   -0.7743    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7572   -0.1613    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554    2.4019    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4482   -1.9140   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3940    2.1510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452   -2.1408   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4064   -1.3619   -0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061   -1.3621    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6240   -0.4741    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  3  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
$$$$

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