Molecule FYI-1005827

A

Molecule Summary:

ID: FYI-1005827
Names:
InChIKey: XKBHWPWQFGFSOD-UHFFFAOYSA-N
SMILES: CCCCNC(=O)C1(C)CCCCN1C(=O)c2ccc(C#N)cc2

Received at FYIcenter.com on: 2023-11-17

Molecule ID: FYI-1005827 Edit

Molecule Structure InChIKey: XKBHWPWQFGFSOD-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCNC(=O)C1(C)CCCCN1C(=O)c2ccc(C#N)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1005827
FYIcenter.com

 24 25  0  0  0  0  0  0  0  0999 V2000
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    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    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.7000    0.0000 O   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
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   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
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0  0  0  0
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  6  5  1  0  0  0  0
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  8  6  1  0  0  0  0
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 10  8  1  0  0  0  0
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 14  8  1  0  0  0  0
 15 14  1  0  0  0  0
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 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  3  0  0  0  0
 23 20  1  0  0  0  0
 24 23  2  0  0  0  0
 24 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005827-3D
FYIcenter.com

 49 50  0     1  0  0  0  0  0999 V2000
   -1.5151   -0.4981    1.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120   -2.1661    0.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131   -0.0829   -0.8305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4294   -1.0420    0.0724 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308    0.9797    0.9158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185   -0.4723   -1.1132 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1757    0.6278   -1.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535    2.0175   -1.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750    1.2952   -1.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6658    2.2978   -0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -1.7732   -1.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8798   -1.0062   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3021   -1.3069    1.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2656   -0.5796   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0468   -0.0599    1.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6054    0.0014    1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393   -0.7562   -0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188    0.4057    1.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5527   -0.3519   -0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7238    1.7312    1.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2380    0.6432    0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3004   -0.4961   -1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0436    2.5249    1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 36  1  0  0  0  0
  5 24  3  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
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  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 22  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  2  0  0  0  0
 19 44  1  0  0  0  0
 20 23  2  0  0  0  0
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 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
$$$$

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2023-11-23, 901👍, 0💬