Molecule FYI-1003720

A

Molecule Summary:

ID: FYI-1003720
Names:
InChIKey: KZANQKKXAIMWAZ-LTGZKZEYSA-N
SMILES: Cc2nn(C(=O)c1ccc(N(=O)=O)cc1)c(=O)c2=NNc3cccc(Cl)c3C

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

Molecule ID: FYI-1003720 Edit

Molecule Structure InChIKey: KZANQKKXAIMWAZ-LTGZKZEYSA-N

Molecule Structure SMILES String: Cc2nn(C(=O)c1ccc(N(=O)=O)cc1)c(=O)c2=NNc3cccc(Cl)c3C

Download SDF Download SVG Structure in 2D SDF:

FYI-1003720
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
    5.1682    7.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    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
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Cl  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
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6322    2.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    5.3710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5780    6.5833    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    8.0087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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   12.3928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4253   13.6718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4635   12.2465    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 10  1  0  0  0  0
 12 10  2  0  0  0  0
 12  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14  3  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17 16  1  0  0  0  0
 17  2  1  0  0  0  0
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 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
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 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 25 20  1  0  0  0  0
 26 23  1  0  0  0  0
 27 26  2  0  0  0  0
 28 26  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003720-3D
FYIcenter.com

 42 44  0  0  0  0  0  0  0  0999 V2000
    2.5963    0.2751   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788   -0.1436   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464   -1.3640    0.0333 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638   -1.3440    0.0438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3941   -2.5436    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6186   -2.6106    0.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6267   -3.8284   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916   -4.9619    0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508   -6.1598    0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500   -6.2101   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6491   -7.4425   -0.1035 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091   -8.4180    0.5233 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7117   -7.4345   -0.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3079   -5.1063   -0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476   -3.9396   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940   -0.0514    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136    0.4033    0.1954 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0432    0.8011    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1821    2.0866    0.0045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678    2.7914    0.1026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9708    4.1992    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2195    4.9171   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2216    6.3087   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767    7.0035   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2400   -0.6097   -0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8091    0.8518    0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057    0.8786   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9766    8.0875   -0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2321    3.6128    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190    3.4496   -0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1 30  1  0  0  0  0
  1 31  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 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  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 34  1  0  0  0  0
 15 35  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 36  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 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  2  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 40  1  0  0  0  0
 28 41  1  0  0  0  0
 28 42  1  0  0  0  0
M  END
$$$$

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2023-07-29, 683👍, 0💬