Molecule FYI-1005329

A

Molecule Summary:

ID: FYI-1005329
Names:
InChIKey: LSHAYFDZIOIKII-KRWDZBQOSA-N
SMILES: C#CCCCNC(=O)c3ccc(n2cnc(NC(=O)[C@H]1CCN(C#N)C1)c2)cc3

Received at FYIcenter.com on: 2023-10-25

Molecule ID: FYI-1005329 Edit

Molecule Structure InChIKey: LSHAYFDZIOIKII-KRWDZBQOSA-N

Molecule Structure SMILES String: C#CCCCNC(=O)c3ccc(n2cnc(NC(=O)[C@H]1CCN(C#N)C1)c2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1005329
FYIcenter.com

 29 31  0  0  1  0  0  0  0  0999 V2000
   17.6494   13.0548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4347   12.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2911   11.6932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0096   12.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0711   11.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7724   10.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1444   10.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2019    8.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0264    7.5904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8069    8.5785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2364    7.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645    7.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7179    5.6106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9992    5.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9378    6.0824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5031    4.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2884    5.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0737    4.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0737    3.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2884    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5031    3.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8589    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8589    1.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442    3.5066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    3.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
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  5  4  1  0  0  0  0
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  7  6  1  0  0  0  0
  7  3  1  0  0  0  0
  6  8  1  1  0  0  0
  9  8  2  0  0  0  0
 10  8  1  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
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 16 13  1  0  0  0  0
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 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
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 21 16  1  0  0  0  0
 22 19  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  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 27  1  0  0  0  0
 29 28  3  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005329-3D
FYIcenter.com

 51 53  0  0  1  0  0  0  0  0999 V2000
   25.0931   -2.6642   13.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0553   -3.8159   13.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0111   -5.1585   12.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7024   -6.2693   13.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3669   -6.0683   14.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2409   -6.0569   13.4766 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6141   -7.2295   13.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9165   -8.3132   13.6239 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5354   -7.1759   12.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4666   -6.2222   11.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5000   -6.3412   10.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5808   -7.3970   10.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5284   -7.5315    9.1578 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4290   -7.0391    7.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2987   -7.3933    7.3025 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6163   -8.1116    8.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6021   -8.5586    6.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9367   -8.0220    5.8896 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2150   -9.1924    7.0309 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2325  -10.6896    7.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9093  -10.8364    8.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6805   -9.4583    9.3104 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7116   -9.0704   10.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3449   -8.2029    9.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6607   -8.3463   11.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6165   -8.2278   12.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1286   -1.7225   14.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9787   -5.3417   12.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2529   -5.1221   11.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3088   -8.6743    7.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1067   -8.6341   10.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0210   -9.2238   11.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6543   -8.9792   12.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  1 30  1  0  0  0  0
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  3  4  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  2  0  0  0  0
 10 11  2  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
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 20 21  1  0  0  0  0
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 21 22  1  0  0  0  0
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 22 23  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-02, 1474👍, 0💬