Molecule FYI-1007429

A

Molecule Summary:

ID: FYI-1007429
Names:
InChIKey: COPQJIWLCNSFTH-PCMBYBMQSA-N
SMILES: N#Cc3ccc(c2cc(C(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)cc(C(F)(F)F)c2)cc3

Received at FYIcenter.com on: 2024-02-22

Molecule ID: FYI-1007429 Edit

Molecule Structure InChIKey: COPQJIWLCNSFTH-PCMBYBMQSA-N

Molecule Structure SMILES String: N#Cc3ccc(c2cc(C(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)cc(C(F)(F)F)c2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1007429
FYIcenter.com

 32 34  0  0  1  0  0  0  0  0999 V2000
    8.4871   13.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6121    4.7124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2121    2.2876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  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  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  6  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  1  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 20 21  1  6  0  0  0
 22 20  1  0  0  0  0
 22 13  1  0  0  0  0
 22 23  1  1  0  0  0
 24  9  2  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 26  1  0  0  0  0
 29 26  1  0  0  0  0
 30 25  2  0  0  0  0
 30  7  1  0  0  0  0
 31  6  1  0  0  0  0
 32 31  2  0  0  0  0
 32  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007429-3D
FYIcenter.com

 51 53  0     1  0  0  0  0  0999 V2000
    2.9715   -4.8657   -0.9115 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5756   -4.7908    1.2195 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3983   -3.9119    0.4237 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3681   -0.5021    0.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9627    1.7770   -1.9172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3365    2.9386   -0.7712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5238   -0.0673    1.9636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8518    0.2416    1.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6390   -2.3982   -1.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640   -0.2894   -0.2713 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9986    5.4906    0.3777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1875   -0.1111   -0.4433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5397    1.3600   -0.6780 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0590    1.5405   -0.7576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7622    0.8695    0.4281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9640   -0.6751    0.7508 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2809    0.8861    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033   -1.4354   -0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565   -1.4756   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0818   -0.2877   -0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0020   -2.7014   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525   -0.3256   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726   -2.7393    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0978   -1.5515    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2053    0.9067    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0624   -4.0500    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5844    2.0686    0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5503    0.9335   -0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3088    3.2572    0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2745    2.1222   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538    3.2841    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958    4.5017    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1579   -1.6062    0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5487    2.0891    0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0675    0.0626   -0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8133    4.1535    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3204    2.1295   -0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 13  1  0  0  0  0
  5 41  1  0  0  0  0
  6 14  1  0  0  0  0
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  8 44  1  0  0  0  0
  9 18  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 38  1  0  0  0  0
 11 32  3  0  0  0  0
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 12 16  1  0  0  0  0
 12 33  1  0  0  0  0
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 20 22  2  0  0  0  0
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 21 23  1  0  0  0  0
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 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
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 24 47  1  0  0  0  0
 25 27  2  0  0  0  0
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 27 29  1  0  0  0  0
 27 48  1  0  0  0  0
 28 30  2  0  0  0  0
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 29 50  1  0  0  0  0
 30 31  1  0  0  0  0
 30 51  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-02-28, 183👍, 0💬