Molecule FYI-1007467

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A

Molecule Summary:

ID: FYI-1007467
Names:
InChIKey: SYDMXMSSNDBZAW-UHFFFAOYSA-N
SMILES: N#C/C(C#N)=C\\2c1ccccc1C(=O)C2Br

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

Molecule ID: FYI-1007467 Edit

Molecule Structure InChIKey: SYDMXMSSNDBZAW-UHFFFAOYSA-N

Molecule Structure SMILES String: N#C/C(C#N)=C\2c1ccccc1C(=O)C2Br

Download SDF Download SVG Structure in 2D SDF:

FYI-1007467
FYIcenter.com

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3670    3.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    2.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353    4.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3670    6.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1885    7.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782    7.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1465    5.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3252    4.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6158    3.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8924    2.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0229    3.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1534    4.4673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0617    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0186    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2590    1.3018    0.0000 Br  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
  3 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007467-3D
FYIcenter.com

 21 22  0     1  0  0  0  0  0999 V2000
    1.1666   -2.5621   -1.3262 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5616   -2.8992    0.4234 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0541   -0.7359    0.2656 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7663    3.1164   -0.0510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6812    0.4393    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253   -1.6430    0.2475 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6568   -0.1495    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434   -0.5573    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9711   -1.8417    0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0844    1.7557   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0036   -0.3063    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8075    0.5347    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4545    2.0406   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4067    1.0167   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0458   -0.1663    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840    1.9579    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9927   -2.0351    1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502    2.6083   -0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7348   -1.1006    0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7881    3.0652   -0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4651    1.2592   -0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  9  2  0  0  0  0
  3 15  3  0  0  0  0
  4 16  3  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
$$$$

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2024-03-07, 161👍, 0💬