Molecule FYI-1008567

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A

Molecule Summary:

ID: FYI-1008567
Names:
InChIKey: UPTILHYOGVYQBL-UHFFFAOYSA-N
SMILES: CCN/C(NCC)=C(C#N)\\C(=O)Nc1ccccc1

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

Molecule ID: FYI-1008567 Edit

Molecule Structure InChIKey: UPTILHYOGVYQBL-UHFFFAOYSA-N

Molecule Structure SMILES String: CCN/C(NCC)=C(C#N)\C(=O)Nc1ccccc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1008567
FYIcenter.com

 19 19  0  0  0  0  0  0  0  0999 V2000
    9.6996    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    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
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008567-3D
FYIcenter.com

 37 37  0     0  0  0  0  0  0999 V2000
    0.5816   -0.5343   -1.9420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255    1.3747   -0.3059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3225   -0.3216    0.2956 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234   -0.4629    0.3474 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589   -3.4659   -0.0695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0320    0.0440   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3713    2.5969   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4502    0.5039    0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192   -0.9478   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984   -0.6408   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4863    3.7910   -0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6409   -0.3631    1.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5065   -0.1636    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1711   -0.0206    1.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1666   -0.0209   -0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5345    0.2741    1.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5301    0.2736   -0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2139    0.4211    0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4191   -2.3376   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6635    1.4902   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4796   -1.3218    0.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2214    2.6144   -0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7379    2.6923    0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2082    1.1379    1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7345    1.1373   -0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6242    3.8231    0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055    3.7497   -1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477    4.7229   -0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9280   -1.0075    0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4134   -1.0085    1.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5018    0.2598    1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7046   -0.5607    1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6513   -0.1331    2.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7083   -0.1232   -1.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0671    0.3888    2.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0607    0.3876   -1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2755    0.6502    0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 32  1  0  0  0  0
  5 19  3  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
$$$$

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2024-06-03, 1398👍, 0💬