Molecule FYI-1005290

A

Molecule Summary:

ID: FYI-1005290
Names:
InChIKey: YRKNTEHJKGRIIW-UHFFFAOYSA-N
SMILES: CS(=O)(=O)c3ccc(Oc2cc(C#N)cc(c1cc[nH]c1)c2)c4c3C(O)C(F)C4F

Received at FYIcenter.com on: 2023-10-21

Molecule ID: FYI-1005290 Edit

Molecule Structure InChIKey: YRKNTEHJKGRIIW-UHFFFAOYSA-N

Molecule Structure SMILES String: CS(=O)(=O)c3ccc(Oc2cc(C#N)cc(c1cc[nH]c1)c2)c4c3C(O)C(F)C4F

Download SDF Download SVG Structure in 2D SDF:

FYI-1005290
FYIcenter.com

 30 33  0  0  0  0  0  0  0  0999 V2000
   13.1278    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6153    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7432    5.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1127    5.5457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1738    7.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8738    8.3282    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7815    6.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8448    8.0098    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2781    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    6.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.2834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    5.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2781    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2153    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
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 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 21  2  0  0  0  0
 22 18  1  0  0  0  0
 23 17  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  3  0  0  0  0
 27 24  2  0  0  0  0
 27 15  1  0  0  0  0
 28 13  1  0  0  0  0
 29 28  2  0  0  0  0
 29  4  1  0  0  0  0
 30  2  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005290-3D
FYIcenter.com

 46 49  0  0  1  0  0  0  0  0999 V2000
    1.1964    0.6326    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7476    0.0303   -0.1106 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5763   -0.4653   -1.4631 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7413    1.0504    0.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1526   -1.3507    0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541   -1.1020    2.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3700   -2.1552    2.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9445   -3.4641    2.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2936   -4.5513    3.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4471   -4.4282    4.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7780   -3.4902    5.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -3.4001    6.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4543   -2.3697    7.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9738   -1.5207    8.3477 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9384   -4.3091    7.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5370   -5.3202    6.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3929   -6.3125    7.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4981   -7.0382    6.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9627   -7.8763    7.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1786   -7.6964    8.9720 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2202   -6.7555    8.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2957   -5.3577    5.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901   -3.7063    1.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003   -2.6652    0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0214   -3.1997   -0.5025 C   0  0  3  0  0  0  0  0  0  0  0  0
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    2.7534   -5.0460    1.0043 C   0  0  3  0  0  0  0  0  0  0  0  0
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    2.5336   -3.0016   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2911   -5.2907   -1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328   -5.6447    0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
  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  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 24  2  0  0  0  0
  6  7  2  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  2  0  0  0  0
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 18 19  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
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 23 29  1  0  0  0  0
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 25 27  1  0  0  0  0
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 27 29  1  0  0  0  0
 27 45  1  0  0  0  0
 29 30  1  0  0  0  0
 29 46  1  0  0  0  0
M  END
$$$$

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2023-11-02, 809👍, 0💬