Molecule FYI-1007466

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A

Molecule Summary:

ID: FYI-1007466
Names:
InChIKey: QNVKZKOSAXYVFZ-UHFFFAOYSA-N
SMILES: N#C/C(C#N)=C/1CC(=O)c2ccccc12

Received at FYIcenter.com on: 2024-02-23

Molecule ID: FYI-1007466 Edit

Molecule Structure InChIKey: QNVKZKOSAXYVFZ-UHFFFAOYSA-N

Molecule Structure SMILES String: N#C/C(C#N)=C/1CC(=O)c2ccccc12

Download SDF Download SVG Structure in 2D SDF:

FYI-1007466
FYIcenter.com

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3689    3.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    2.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9380    4.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3689    6.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1915    7.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832    7.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    5.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3298    4.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6208    3.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8992    2.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1634    4.4735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687    1.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0256    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 10  3  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  3  0  0  0  0
 14 11  1  0  0  0  0
 15 14  3  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007466-3D
FYIcenter.com

 21 22  0     0  0  0  0  0  0999 V2000
    1.7330   -2.9475   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0221   -1.2991    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1230    2.7712   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5830    0.3341   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4466   -1.8621    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6968   -0.3727   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6254   -0.5853   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0630   -1.9300   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8722    1.6913   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596   -0.2178    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090    0.1931    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2131    2.0940    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2489    1.1459    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0740   -0.6298    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0267    1.6146   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8270   -2.3401    0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273   -2.3406   -0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1641    2.4973   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7556   -0.9536    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4582    3.1530    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829    1.4797    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 14  3  0  0  0  0
  3 15  3  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
$$$$

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2024-03-07, 823👍, 0💬