Molecule FYI-1003752

A

Molecule Summary:

ID: FYI-1003752
Names:
InChIKey: XXPVMADRVOYPRW-HMMYKYKNSA-N
SMILES: Cc2nn(C(=O)c1ccc(N(=O)=O)cc1)c(=O)c2=NNc3ccc(Br)cc3

Received at FYIcenter.com on: 2023-07-25

Molecule ID: FYI-1003752 Edit

Molecule Structure InChIKey: XXPVMADRVOYPRW-HMMYKYKNSA-N

Molecule Structure SMILES String: Cc2nn(C(=O)c1ccc(N(=O)=O)cc1)c(=O)c2=NNc3ccc(Br)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003752
FYIcenter.com

 27 29  0  0  0  0  0  0  0  0999 V2000
    5.1682    7.2291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    6.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6323    2.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.3710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    6.5835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474    7.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5397    8.0088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3245    8.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8940   10.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0710   11.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6787   11.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1093    9.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9322    8.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558   12.3929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4252   13.6719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4634   12.2466    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  2  0  0  0  0
  5  4  1  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  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 12  6  1  0  0  0  0
 13  3  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 16 15  1  0  0  0  0
 16  2  1  0  0  0  0
 17 16  1  0  0  0  0
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 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 19  1  0  0  0  0
 25 22  1  0  0  0  0
 26 25  2  0  0  0  0
 27 25  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003752-3D
FYIcenter.com

 39 41  0  0  0  0  0  0  0  0999 V2000
    2.5770    0.2837   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -0.1400    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7354   -1.3611    0.0398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751   -1.3494    0.0484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000   -2.5528    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219   -2.6307    0.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6159   -3.8310   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0612   -4.9625    0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025   -6.1436    0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9017   -6.1885   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192   -7.4060   -0.0723 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019   -8.3790    0.5715 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729   -7.3936   -0.7165 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350   -5.0796   -0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556   -3.9267   -0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2126   -0.0612    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3339    0.3846    0.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0181    0.7977    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1478    2.0824   -0.0457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083    2.7852   -0.0143 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9783    4.1878   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002    4.9130   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1831    6.3088   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215    6.9905   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0506    8.8776   -0.2558 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2054    6.2901    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2217   -0.6017   -0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2622   -5.0842   -1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  2  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  8  9  2  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  3  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  2  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 38  1  0  0  0  0
 27 39  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-03, 1105👍, 0💬