Molecule FYI-1007750

A

Molecule Summary:

ID: FYI-1007750
Names:
InChIKey: VPHMGANQXJSFGU-UHFFFAOYSA-N
SMILES: COc1ccc(C#N)cc1C(=O)NCCC(=O)N(C)Cc2ncnn2C

Received at FYIcenter.com on: 2024-03-14

Molecule ID: FYI-1007750 Edit

Molecule Structure InChIKey: VPHMGANQXJSFGU-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1ccc(C#N)cc1C(=O)NCCC(=O)N(C)Cc2ncnn2C

Download SDF Download SVG Structure in 2D SDF:

FYI-1007750
FYIcenter.com

 26 27  0  0  0  0  0  0  0  0999 V2000
   10.9120    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 O   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
    6.0623    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 O   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    5.6000    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    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4872    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2082    3.3694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2714    2.3290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9714    1.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3408    1.4077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9171    4.7388    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  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  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  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 11  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  3  0  0  0  0
  3 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 21 25  2  0  0  0  0
 21 22  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007750-3D
FYIcenter.com

 46 47  0  0  0  0  0  0  0  0999 V2000
    2.2683   -1.4969    2.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608   -0.6164    1.7423 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363   -1.1823    0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9751   -2.5052    0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5204   -3.0293   -0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3294   -2.2354   -1.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8588   -2.7658   -2.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2709   -3.2083   -3.9542 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6065   -0.9213   -1.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680   -0.3783   -0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4732    1.0332    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981    1.6531   -0.6319 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0186    1.5842    1.3139 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162    2.9407    1.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334    3.9667    1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9134    3.7637    1.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6344    2.8456    2.4594 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9423    4.6618    1.2492 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959    5.7604    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574    4.3890    1.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0744    5.5011    2.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497    6.5299    1.8974 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474    7.2048    3.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2474   -0.3055   -1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007    1.0853    1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3161    2.9523    2.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  3  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
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 14 15  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-03-23, 1273👍, 0💬