Molecule FYI-1008551

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A

Molecule Summary:

ID: FYI-1008551
Names:
InChIKey: WHPSSLHITLHBFO-UHFFFAOYSA-N
SMILES: CCN/C(NCC)=C(C#N)\\C(=O)OC

Received at FYIcenter.com on: 2024-04-28

Molecule ID: FYI-1008551 Edit

Molecule Structure InChIKey: WHPSSLHITLHBFO-UHFFFAOYSA-N

Molecule Structure SMILES String: CCN/C(NCC)=C(C#N)\C(=O)OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1008551
FYIcenter.com

 14 13  0  0  0  0  0  0  0  0999 V2000
    7.2747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   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
    2.4249    0.0000    0.0000 N   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
    0.0000    0.0000    0.0000 C   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
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 N   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   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  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  3  0  0  0  0
 11  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008551-3D
FYIcenter.com

 29 28  0     0  0  0  0  0  0999 V2000
   -2.8270    0.3816   -0.4894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343   -1.6175    0.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    0.8536    0.2985 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8564   -1.3634   -0.3270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0544    2.8909    0.9792 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6776   -0.0254    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0689    0.8829   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360   -2.2722   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5978    0.4551    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086    2.2103   -0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130   -3.4884    0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7985   -0.4040   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493    1.8015    0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0466   -0.3050   -0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8091    0.7390    0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2045    0.0767   -1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054   -2.5820   -0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073   -1.7938    0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5002    1.6976    0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242   -1.8119   -0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5814    2.3711   -1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2190    3.0448   -0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3121    2.2381   -1.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9442   -3.2004    1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6631   -4.0200    0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297   -4.1831    0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7813    0.4352   -1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4287   -0.8069    0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8868   -1.0239   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5 13  3  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
$$$$

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2024-06-03, 1273👍, 0💬