Molecule FYI-1010144

A

Molecule Summary:

ID: FYI-1010144
Names:
InChIKey: JTMAEOQQOOWMET-AATRIKPKSA-N
SMILES: COc3cc2ncnc(Nc1cscn1)c2cc3NC(=O)/C=C/CN4CCCCC4

Received at FYIcenter.com on: 2024-05-30

Molecule ID: FYI-1010144 Edit

Molecule Structure InChIKey: JTMAEOQQOOWMET-AATRIKPKSA-N

Molecule Structure SMILES String: COc3cc2ncnc(Nc1cscn1)c2cc3NC(=O)/C=C/CN4CCCCC4

Download SDF Download SVG Structure in 2D SDF:

FYI-1010144
FYIcenter.com

 30 33  0  0  0  0  0  0  0  0999 V2000
   12.1244   10.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    9.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    5.6544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5669    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8322    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3544    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  2  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
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 11  6  1  0  0  0  0
 12 11  2  0  0  0  0
 12  3  1  0  0  0  0
 13  7  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  1  0  0  0  0
 18 17  2  0  0  0  0
 18 14  1  0  0  0  0
 19  4  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  2  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
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 30 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010144-3D
FYIcenter.com

 54 57  0  0  0  0  0  0  0  0999 V2000
    3.8064   -3.7382    3.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860   -3.2323    2.9523 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0296   -1.9573    2.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7849   -1.0258    3.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1243    0.2175    2.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8714    1.0218    3.4731 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1765    2.2122    2.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8033    2.6671    1.7557 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0504    1.8472    0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879    2.3222   -0.2570 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5494    3.5978   -0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5556    4.7403    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4851    6.1254   -0.9226 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4064    5.0955   -2.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401    3.8007   -2.0546 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6671    0.5730    1.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446   -0.3299    0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215   -1.5949    1.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783   -2.4772    0.5067 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090   -2.3591   -0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9782   -1.5983   -1.6186 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3627   -3.2801   -1.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289   -3.5912   -2.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5427   -4.3660   -3.4985 C   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 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  2  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  2  0  0  0  0
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 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
$$$$

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2024-06-03, 921👍, 0💬