Molecule FYI-1003401

A

Molecule Summary:

ID: FYI-1003401
Names:
InChIKey: LDXYBEHACFJIEL-HNNXBMFYSA-N
SMILES: Cc3cc2ncc(C(=O)NCC(C)(C)NCC(=O)N1CCC[C@H]1C#N)cn2n3

Received at FYIcenter.com on: 2023-06-12

Molecule ID: FYI-1003401 Edit

Molecule Structure InChIKey: LDXYBEHACFJIEL-HNNXBMFYSA-N

Molecule Structure SMILES String: Cc3cc2ncc(C(=O)NCC(C)(C)NCC(=O)N1CCC[C@H]1C#N)cn2n3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003401
FYIcenter.com

 28 30  0  0  1  0  0  0  0  0999 V2000
   17.8945    2.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4945    2.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6716    3.6985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    3.2659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    3.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    1.1659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6716    1.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    5.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    3.2659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    2.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7655    2.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    3.9659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    3.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2157    3.2659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1502    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
  9  4  1  0  0  0  0
 10  9  2  0  0  0  0
 10  2  1  0  0  0  0
 11  6  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  1  0  0  0  0
 16 15  1  0  0  0  0
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 18 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 26 22  1  0  0  0  0
 26 27  1  6  0  0  0
 28 27  3  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003401-3D
FYIcenter.com

 53 55  0     1  0  0  0  0  0999 V2000
    0.6397    1.6833   -4.8473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267   -1.0746    1.5463 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3030   -0.5508   -5.3492 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0366    1.5411   -2.3864 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5720    0.4602    1.0984 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9825    0.6814   -8.2874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1027   -0.7164    5.6114 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219    1.5005    5.1567 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334   -1.5507    6.6590 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879   -0.4853   -6.7287 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9981   -1.9511   -7.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0605   -2.6858   -6.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4215    1.4021   -0.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3145    0.5462   -4.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1145    0.2750   -3.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3046    2.7835   -0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020    0.1670   -7.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2676   -0.2802    1.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401   -0.0303    3.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3238   -0.9686    4.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5049    1.2357    3.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4141    0.5077    6.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0372   -0.8509    7.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0774   -1.4539    9.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7296    0.0739   -6.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9926   -2.2794   -6.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119   -2.1488   -8.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7301    3.1461   -0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895    1.0514    1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7172    2.0383    3.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692    1.2002    8.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649   -0.7645    9.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1177   -1.7161    9.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 21  2  0  0  0  0
  3 10  1  0  0  0  0
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  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  4 38  1  0  0  0  0
  5 17  1  0  0  0  0
  5 21  1  0  0  0  0
  5 47  1  0  0  0  0
  6 20  3  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 25  1  0  0  0  0
  8 24  2  0  0  0  0
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  9 27  2  0  0  0  0
 10 11  1  0  0  0  0
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 11 12  1  0  0  0  0
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 18 43  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 23 48  1  0  0  0  0
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 25 26  2  0  0  0  0
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 26 50  1  0  0  0  0
 27 28  1  0  0  0  0
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 28 53  1  0  0  0  0
M  END
$$$$

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2023-07-01, 1687👍, 0💬