Molecule FYI-1003723

A

Molecule Summary:

ID: FYI-1003723
Names:
InChIKey: YGTXGNMTLDKYGX-HMMYKYKNSA-N
SMILES: Cc2nn(C(=O)c1ccc(N(=O)=O)cc1)c(=O)c2=NNc3ccc(F)cc3

Received at FYIcenter.com on: 2023-07-21

Molecule ID: FYI-1003723 Edit

Molecule Structure InChIKey: YGTXGNMTLDKYGX-HMMYKYKNSA-N

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1003723
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 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 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-1003723-3D
FYIcenter.com

 39 41  0  0  0  0  0  0  0  0999 V2000
    2.5764    0.3337    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697   -0.1247    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7642   -1.3549    0.0988 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6474   -1.3530    0.0893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3701   -2.5526    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -2.6276    0.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6016   -3.8334   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0556   -4.9530    0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3211   -6.1460    0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8735   -6.2165   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784   -7.4439   -0.0747 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452   -8.4044    0.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469   -7.4418   -0.7042 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3080   -5.1232   -0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504   -3.9507   -0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033   -0.0714    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3342    0.3617    0.1724 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163    0.8025    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1337    2.0879   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0234    2.7916   -0.0065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9912    4.1962   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1932    4.9198   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1798    6.3160   -0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228    6.9941   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    8.3318   -0.2010 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2101    6.3033    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1931    4.9076    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2435   -0.5334   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8008    0.9242    0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420    0.9367   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9763   -4.8963    1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6851   -6.9984    1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302   -5.1597   -1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8909   -3.1266   -1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194    2.3585    0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1368    4.3955   -0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0964    6.8722   -0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1408    6.8505    0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1299    4.3757    0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  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
$$$$

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2023-07-29, 2778👍, 0💬