Molecule FYI-1009075

A

Molecule Summary:

ID: FYI-1009075
Names:
InChIKey: JUBMOVBFVJPSAO-UHFFFAOYSA-N
SMILES: CC(C)(C)OC(=O)NCC(=O)Nc3ccc2ncnc(Nc1cccc(Br)c1)c2c3

Received at FYIcenter.com on: 2024-04-29

Molecule ID: FYI-1009075 Edit

Molecule Structure InChIKey: JUBMOVBFVJPSAO-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)(C)OC(=O)NCC(=O)Nc3ccc2ncnc(Nc1cccc(Br)c1)c2c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1009075
FYIcenter.com

 30 32  0  0  0  0  0  0  0  0999 V2000
    9.1871    9.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871   12.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    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
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    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
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
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 19 18  1  0  0  0  0
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 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
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 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 28 22  1  0  0  0  0
 29 20  1  0  0  0  0
 29 16  1  0  0  0  0
 30 29  2  0  0  0  0
 30 13  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009075-3D
FYIcenter.com

 52 54  0     0  0  0  0  0  0999 V2000
    8.1373   -0.8926   -2.1174 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.9764   -0.7389   -0.6864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5757   -0.9539    1.1209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1923    1.0270   -0.8624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926   -0.2753   -0.3770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7868   -1.1309   -1.0555 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990   -0.4770    0.7023 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256    3.5206    0.2536 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3383    1.7871    0.7016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0801   -0.5289    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0327    1.2248    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801    0.6708   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3491    0.8873    0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7633   -0.9422   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610    2.0252   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4037   -1.3693   -0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4548    2.9721   -0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 15  1  0  0  0  0
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 24 26  2  0  0  0  0
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 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
$$$$

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2024-05-05, 1509👍, 0💬