Molecule FYI-1000176

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A

Molecule Summary:

ID: FYI-1000176
SMILES: COCC(=O)Cc1ccc(CC#N)cc1

Received at FYIcenter.com on: 2020-10-14

Molecule ID: FYI-1000176 Edit

Molecule Structure SMILES String: COCC(=O)Cc1ccc(CC#N)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1000176
FYIcenter.com

 15 15  0  0  0  0  0  0  0  0999 V2000
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 C   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
    3.6373    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
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    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
    4.8498    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    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  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  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  3  0  0  0  0
 14  7  1  0  0  0  0
 15 14  2  0  0  0  0
 15  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1000176-3D
FYIcenter.com

 28 28  0  0  0  0  0  0  0  0999 V2000
    5.5399    1.4578   -1.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2907    2.3162   -0.2574 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    1.8740    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4027    0.5398    1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237   -0.5210    0.7354 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1418    0.5693    2.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6389    0.5320    2.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3761    1.7205    2.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7605    1.6860    2.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4351    0.4606    2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9319    0.4214    1.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6752    0.4164    3.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2890    0.4116    4.0966 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6975   -0.7266    2.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3125   -0.6899    2.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3579    1.8844   -1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6536    1.3834   -2.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8477    0.4642   -1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879    1.8138   -0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9965    2.6385    1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8065   -0.2890    3.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8319    1.4537    3.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8765    2.6870    2.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3059    2.6255    2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2410    1.2800    1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1966   -0.4662    1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1946   -1.6933    2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7598   -1.6264    2.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  3  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2020-10-26, 3752👍, 0💬