Molecule FYI-1006294

A

Molecule Summary:

ID: FYI-1006294
Names:
InChIKey: XLLJOANDXFNPPG-UHFFFAOYSA-N
SMILES: O=C4CCC(N3Cc2cc(CNC(=O)Nc1ccccc1Cl)ccc2C3=O)C(=O)N4

Received at FYIcenter.com on: 2023-12-08

Molecule ID: FYI-1006294 Edit

Molecule Structure InChIKey: XLLJOANDXFNPPG-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C4CCC(N3Cc2cc(CNC(=O)Nc1ccccc1Cl)ccc2C3=O)C(=O)N4

Download SDF Download SVG Structure in 2D SDF:

FYI-1006294
FYIcenter.com

 30 33  0  0  0  0  0  0  0  0999 V2000
   15.0290    5.9641    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.2414    5.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2414    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0290    3.1641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8165    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8165    5.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6041    3.1641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3916    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7543    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7543    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4228    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4228    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9902    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4538    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6663    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6663    5.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4538    5.9641    0.0000 C   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  5  1  0  0  0  0
  8  7  1  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
 12 11  2  0  0  0  0
 13 12  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
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 22 16  1  0  0  0  0
 23 22  2  0  0  0  0
 24 15  1  0  0  0  0
 24 12  1  0  0  0  0
 25 24  2  0  0  0  0
 26 13  2  0  0  0  0
 26  9  1  0  0  0  0
 27  3  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 30  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006294-3D
FYIcenter.com

 49 52  0     1  0  0  0  0  0999 V2000
    7.0691   -0.6751    1.7913 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4599   -1.9677    2.1843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4317   -0.8627   -1.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3953    3.2202   -0.4255 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0711    0.1832   -1.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3681   -0.3592    0.4554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3674    1.1961   -0.8245 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919   -1.9634   -0.8133 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -0.4819   -0.1300 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5925    0.3695    0.6554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4452   -0.0136   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3217    1.8456    0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600   -1.0176   -0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491   -1.8492    0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346   -1.4331    1.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6398    2.5782    1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4633    0.1650   -0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1966   -1.1948   -1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5380    2.3887   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8109   -2.8713    1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6701   -2.2232   -0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3653   -3.0536    0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366   -2.4429   -1.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5856   -0.6585   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4950    0.6852    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981    0.7132    0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423    1.8256   -0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3488    1.8814    1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8930    2.9940   -0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962    3.0220    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5567   -2.5984   -0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0116   -1.2831    0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3073    1.8948   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2112    1.9201    1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6196    3.8830   -1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5805    3.9318    0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 15  2  0  0  0  0
  3 17  2  0  0  0  0
  4 19  2  0  0  0  0
  5 24  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
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  7 39  1  0  0  0  0
  8 23  1  0  0  0  0
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  8 44  1  0  0  0  0
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  9 25  1  0  0  0  0
  9 45  1  0  0  0  0
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 10 31  1  0  0  0  0
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 12 16  1  0  0  0  0
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 13 14  2  0  0  0  0
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 14 20  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 18 21  2  0  0  0  0
 18 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 25 26  1  0  0  0  0
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 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
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 28 30  1  0  0  0  0
 28 47  1  0  0  0  0
 29 30  2  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
M  END
$$$$

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2023-12-17, 335👍, 0💬