Molecule FYI-1002852

A

Molecule Summary:

ID: FYI-1002852
Names:
InChIKey: DBESSYOOZDFQBR-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c3cc(C(=O)NC1CCCCC1)c(S(=O)(=O)C2CCCCC2)cc3Cl

Received at FYIcenter.com on: 2023-04-24

Molecule ID: FYI-1002852 Edit

Molecule Structure InChIKey: DBESSYOOZDFQBR-UHFFFAOYSA-N

Molecule Structure SMILES String: NS(=O)(=O)c3cc(C(=O)NC1CCCCC1)c(S(=O)(=O)C2CCCCC2)cc3Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1002852
FYIcenter.com

 29 31  0  0  0  0  0  0  0  0999 V2000
    5.4124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
  6 20  1  0  0  0  0
  5 21  1  0  0  0  0
 20 22  2  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 19 29  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002852-3D
FYIcenter.com

 56 58  0     0  0  0  0  0  0999 V2000
    4.2448    2.2640   -0.7534 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6157    1.6971    1.5118 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968   -0.9487   -0.8564 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2321    0.7610    2.4313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2498    3.0301    1.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0621   -1.6814    2.5055 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381   -2.2892   -1.2912 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2219   -0.0240   -1.7887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300   -1.7409    0.3992 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5663   -1.0601    0.5447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6865    1.8429    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0173    2.6696   -0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0308    2.4424    0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411    2.8594   -2.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9523    2.6327   -0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2837    3.4563   -1.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4774   -1.8888    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4289   -3.7272   -1.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7714   -3.0245   -1.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398    0.9452    0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9855   -0.4416    0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0536   -1.3322    1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8554    1.7674    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1623   -0.1838   -0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166    1.2030   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8584    0.8276   -0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 29  1  0  0  0  0
  2  4  2  0  0  0  0
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  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3 10  1  0  0  0  0
  3 28  1  0  0  0  0
  6 25  2  0  0  0  0
  9 17  1  0  0  0  0
  9 25  1  0  0  0  0
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 10 56  1  0  0  0  0
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 13 15  1  0  0  0  0
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 18 20  1  0  0  0  0
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 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
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 22 50  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 26  2  0  0  0  0
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 24 27  2  0  0  0  0
 26 29  1  0  0  0  0
 26 53  1  0  0  0  0
 27 28  1  0  0  0  0
 27 54  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
$$$$

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2023-05-09, 1516👍, 0💬