Molecule FYI-1002494

A

Molecule Summary:

ID: FYI-1002494
Names:
InChIKey: DASSWHWKVPKLEB-HNNXBMFYSA-N
SMILES: CC(C)(C)C[C@H](NC(=O)c2ccc(Oc1ccccc1)nc2)C(=O)O

Received at FYIcenter.com on: 2023-04-04

Molecule ID: FYI-1002494 Edit

Molecule Structure InChIKey: DASSWHWKVPKLEB-HNNXBMFYSA-N

Molecule Structure SMILES String: CC(C)(C)C[C@H](NC(=O)c2ccc(Oc1ccccc1)nc2)C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1002494
FYIcenter.com

 25 26  0  0  1  0  0  0  0  0999 V2000
    8.2995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    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
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  6 10  1  6  0  0  0
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 13 11  1  0  0  0  0
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 19 16  1  0  0  0  0
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 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 25 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002494-3D
FYIcenter.com

 47 48  0     1  0  0  0  0  0999 V2000
    4.7963   -1.9041    1.8724 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8682   -1.0821    2.7389 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1591   -2.2884   -0.9552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9079   -0.6332   -1.2771 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789   -0.3103    0.2543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0044   -0.2535   -0.0048 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038    1.9442   -0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1076    1.1265    0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956   -0.3119    0.5528 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8153    3.3685   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    2.0515   -1.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5635    1.3455   -1.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6918   -1.1159    1.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772   -1.3144   -0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1205   -1.1529   -0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4873   -1.7118   -1.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8530   -1.5430   -2.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5604   -0.8120   -1.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5794    0.0995   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7041    1.4817   -0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8164    1.9791   -2.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.2430   -0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 13  1  0  0  0  0
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  3 14  2  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
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  6 17  1  0  0  0  0
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  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
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  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
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  8 27  1  0  0  0  0
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  9 28  1  0  0  0  0
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 12 37  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
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 20 21  2  0  0  0  0
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 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
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 25 47  1  0  0  0  0
M  END
$$$$

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2023-04-26, 1013👍, 0💬