Molecule FYI-1004298

A

Molecule Summary:

ID: FYI-1004298
Names:
InChIKey: DMKKMKIMYKQSAI-UHFFFAOYSA-N
SMILES: COc3ccc(NCc2cnc1nc(N)nc(N)c1n2)cc3OCCCC(=O)O.Br

Received at FYIcenter.com on: 2023-08-28

Molecule ID: FYI-1004298 Edit

Molecule Structure InChIKey: DMKKMKIMYKQSAI-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3ccc(NCc2cnc1nc(N)nc(N)c1n2)cc3OCCCC(=O)O.Br

Download SDF Download SVG Structure in 2D SDF:

FYI-1004298
FYIcenter.com

 30 31  0  0  0  0  0  0  0  0999 V2000
    6.3000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    8.4870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   10.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   12.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   13.3367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   14.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   15.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   16.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   18.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   19.3990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   12.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   13.3367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   10.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.8498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7200    9.0723    0.0000 Br  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  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  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  2  0  0  0  0
 12 11  1  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 17  2  0  0  0  0
 20 12  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 20  1  0  0  0  0
 24 23  2  0  0  0  0
 24 10  1  0  0  0  0
 25  7  1  0  0  0  0
 26 25  2  0  0  0  0
 26  4  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 27  2  0  0  0  0
 29  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004298-3D
FYIcenter.com

 52 53  0  0  0  0  0  0  0  0999 V2000
    2.0846    0.5795    1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562   -0.4420    0.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286   -1.4592    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573   -2.3861   -0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2700   -3.4799   -0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4936   -3.6620   -0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3161   -4.7860   -0.6498 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7501   -4.8263   -0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1215   -5.8395    0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0185   -6.8778    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3889   -7.7467    1.3082 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9064   -7.6288    2.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2948   -8.4970    3.5379 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8184   -8.3848    4.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2418   -9.2937    5.8022 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9348   -7.3957    5.1183 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5126   -6.5002    4.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5920   -5.4903    4.5559 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -6.5963    2.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6335   -5.7249    1.8928 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738   -2.7349    0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0613   -1.6351    0.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4470   -0.7685    1.9735 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6218   -0.8655    2.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7111    0.2305    3.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5654    0.1250    4.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6933    1.1647    5.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8085    0.8178    7.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670    2.4813    5.5528 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8916    1.0620   -2.5105 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1823    1.2228    1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9732    1.2031    1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1503    0.1623    2.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1465   -3.8484   -0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2550   -5.0359   -1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9150  -10.0397    5.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2412   -5.4437    5.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2539   -4.7949    3.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7962   -2.8854    1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4929   -0.7731    2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.8510    3.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7036    1.2230    3.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6800    0.1125    4.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5783   -0.8884    5.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5929    0.2648    4.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5621    2.7959    4.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0257    0.8901   -1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  2  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
  6  7  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  2  0  0  0  0
 10 11  2  0  0  0  0
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 12 19  2  0  0  0  0
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 14 16  1  0  0  0  0
 15 40  1  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-07, 1602👍, 0💬