Molecule FYI-1002455

A

Molecule Summary:

ID: FYI-1002455
Names:
InChIKey: WXNKBFIJAKWEPJ-QZAKPHFJSA-N
SMILES: CN(CC1CNC2NC(N)=NC(=O)C12)c3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)s3

Received at FYIcenter.com on: 2023-03-27

Molecule ID: FYI-1002455 Edit

Molecule Structure InChIKey: WXNKBFIJAKWEPJ-QZAKPHFJSA-N

Molecule Structure SMILES String: CN(CC1CNC2NC(N)=NC(=O)C12)c3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)s3

Download SDF Download SVG Structure in 2D SDF:

FYI-1002455
FYIcenter.com

 31 33  0  0  1  0  0  0  0  0999 V2000
    8.0339    8.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2463    7.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2463    6.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1137    5.6048    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5463    4.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7235    3.1407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3312    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5082    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9408    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8082    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    0.5318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    1.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4588    8.5277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4588    9.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2463   10.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0339    9.9277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6712   10.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8836    9.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8836    8.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6712    7.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0961    7.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
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 13 12  1  0  0  0  0
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 15 13  2  0  0  0  0
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 17  8  1  0  0  0  0
 18 16  2  0  0  0  0
 19  6  1  0  0  0  0
 20  5  2  0  0  0  0
 21 20  1  0  0  0  0
 21  3  2  0  0  0  0
 22  2  1  0  0  0  0
 23 22  1  1  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  2  0  0  0  0
 27 23  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002455-3D
FYIcenter.com

 55 57  0  0  1  0  0  0  0  0999 V2000
    1.0290    0.9771   -8.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377   -0.2594   -7.9151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445   -0.2642   -6.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936   -0.6128   -7.5307 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.5381   -2.0454   -8.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475   -2.8254   -7.1333 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880   -1.9133   -6.6891 C   0  0  3  0  0  0  0  0  0  0  0  0
   -4.0744   -2.2141   -5.4666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5942   -1.1803   -4.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8371   -1.4265   -4.3119 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9966   -0.0466   -4.6300 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1137   -0.8600   -7.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845   -2.2125   -7.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739   -2.5403   -6.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4006   -1.4393   -6.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7815   -1.4290   -6.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4126   -2.4456   -5.9884 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4152   -0.2065   -6.2389 N   0  0  0  0  0  0  0  0  0  0  0  0
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 22 28  1  0  0  0  0
 22 23  1  0  0  0  0
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 30 55  1  0  0  0  0
M  END
$$$$

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2023-04-05, 1622👍, 0💬