Molecule FYI-1009187

A

Molecule Summary:

ID: FYI-1009187
Names:
InChIKey: HZBJBXWNZGLOQA-UHFFFAOYSA-N
SMILES: O=S(=O)(Nc3nc(N1CCOCC1)nc(N2CCOCC2)n3)c4cc(Cl)ccc4Cl

Received at FYIcenter.com on: 2024-05-04

Molecule ID: FYI-1009187 Edit

Molecule Structure InChIKey: HZBJBXWNZGLOQA-UHFFFAOYSA-N

Molecule Structure SMILES String: O=S(=O)(Nc3nc(N1CCOCC1)nc(N2CCOCC2)n3)c4cc(Cl)ccc4Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1009187
FYIcenter.com

 30 33  0  0  0  0  0  0  0  0999 V2000
    5.5497    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   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
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    1.2124    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
    1.2124    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
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
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  9  8  1  0  0  0  0
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 11  9  1  0  0  0  0
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 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
 16 11  1  0  0  0  0
 17  7  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 22 17  1  0  0  0  0
 23  2  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 29 23  1  0  0  0  0
 30 29  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009187-3D
FYIcenter.com

 50 53  0  0  0  0  0  0  0  0999 V2000
    3.9432   -0.5746    0.6807 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0854    0.1954   -0.1945 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7585   -0.3017   -0.4967 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9489    1.7074    0.4841 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5596    2.7555   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032    2.8553   -0.7366 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0297    3.9656   -1.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597    4.2316   -1.7955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870    3.4001   -1.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0456    2.7529   -2.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3955    3.7338   -3.5989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2245    4.4438   -4.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5485    5.1832   -2.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583    4.8792   -1.6862 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    4.6668   -1.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1439    5.6425   -1.4128 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5581    5.2946   -1.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3955    6.3685   -0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0936    7.6848   -1.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6995    7.9905   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    6.9853   -1.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5519    3.5783   -0.6010 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196    0.4288   -1.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1055    0.4920   -2.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6788    0.5809   -4.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693    0.6779   -5.5459 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0615    0.5859   -4.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8746    0.5235   -3.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3110    0.4543   -1.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4231    0.4729   -0.5680 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    3.9600    7.0560   -2.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7496    7.2445   -1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9564    0.5295   -3.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  2 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  2  0  0  0  0
  6  7  2  0  0  0  0
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  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
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  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
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 18 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
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
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 21 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  2  0  0  0  0
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 27 28  2  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
$$$$

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2024-05-22, 1185👍, 0💬