Molecule FYI-1005297

A

Molecule Summary:

ID: FYI-1005297
Names:
InChIKey: KYWWUJOFYQMFQM-UHFFFAOYSA-N
SMILES: CS(=O)(=O)c3ccc(Oc2cc(C#N)cc(c1cc(N)c(O)cc1N)c2)c4c3C(O)C(F)C4F

Received at FYIcenter.com on: 2023-10-22

Molecule ID: FYI-1005297 Edit

Molecule Structure InChIKey: KYWWUJOFYQMFQM-UHFFFAOYSA-N

Molecule Structure SMILES String: CS(=O)(=O)c3ccc(Oc2cc(C#N)cc(c1cc(N)c(O)cc1N)c2)c4c3C(O)C(F)C4F

Download SDF Download SVG Structure in 2D SDF:

FYI-1005297
FYIcenter.com

 34 37  0  0  0  0  0  0  0  0999 V2000
   14.5494    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0368    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1648    5.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5343    5.5457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5954    7.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2954    8.3282    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2031    6.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2664    8.0098    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    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
    4.8497    4.9000    0.0000 C   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
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    1.2125    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   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
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   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
   10.9120    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6368    1.5876    0.0000 O   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  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 12  5  1  0  0  0  0
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 15 14  1  0  0  0  0
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 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 23 22  1  0  0  0  0
 24 22  1  0  0  0  0
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 26 25  1  0  0  0  0
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 28 27  1  0  0  0  0
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 31 15  1  0  0  0  0
 32 13  1  0  0  0  0
 33 32  2  0  0  0  0
 33  4  1  0  0  0  0
 34  2  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005297-3D
FYIcenter.com

 53 56  0  0  1  0  0  0  0  0999 V2000
    5.2475   -6.5902    4.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1523   -5.2710    3.4598 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7838   -4.0013    4.0521 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5507   -5.6649    3.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5822   -5.2911    1.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2748   -6.0951    0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8937   -6.1276   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561   -5.3117   -0.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4451   -5.2811   -2.2588 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3815   -5.3537   -3.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6571   -4.7980   -3.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5103   -4.8924   -4.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8452   -4.3956   -4.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391   -4.0032   -4.1081 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0614   -5.4565   -5.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7565   -5.9784   -5.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2878   -6.4672   -6.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2248   -7.1129   -7.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558   -7.4083   -9.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9281   -8.0421   -9.9332 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6531   -7.2170   -9.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874   -7.5569  -10.8625 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6738   -6.6797   -8.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9861   -6.2371   -7.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195   -5.7438   -6.6874 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0413   -3.5807   -0.3290 C   0  0  3  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 37  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  2  0  0  0  0
  6  7  2  0  0  0  0
  6 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7 39  1  0  0  0  0
  8  9  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 11 40  1  0  0  0  0
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 13 14  3  0  0  0  0
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 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 27 33  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 52  1  0  0  0  0
 33 34  1  0  0  0  0
 33 53  1  0  0  0  0
M  END
$$$$

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2023-11-02, 736👍, 0💬