Molecule FYI-1015640

A

Molecule Summary:

ID: FYI-1015640
Names:
InChIKey: UPLSNYIVTGBQIU-UHFFFAOYSA-N
SMILES: O=C(NC(=S)Nc1cc(N(O)O)cc(N(O)O)c1)c2ccccc2COc3ccc(Cl)cc3

Received at FYIcenter.com on: 2025-09-20

Molecule ID: FYI-1015640 Edit

Molecule Structure InChIKey: UPLSNYIVTGBQIU-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(NC(=S)Nc1cc(N(O)O)cc(N(O)O)c1)c2ccccc2COc3ccc(Cl)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1015640
FYIcenter.com

 33 35  0  0  0  0  0  0  0  0999 V2000
   10.9119    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    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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    2.4248    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    0.0000    0.0000 C   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
   10.9119    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
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
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  6  4  1  0  0  0  0
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 10  9  1  0  0  0  0
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 13  9  2  0  0  0  0
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 18 14  2  0  0  0  0
 18  7  1  0  0  0  0
 19  2  1  0  0  0  0
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 23 22  1  0  0  0  0
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 27 26  1  0  0  0  0
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 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 32 30  1  0  0  0  0
 33 32  2  0  0  0  0
 33 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1015640-3D
FYIcenter.com

 52 54  0  0  0  0  0  0  0  0999 V2000
    0.9635   -0.2125    0.3530 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573   -0.1193    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6651    0.2598   -1.1540 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392    0.7203   -2.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382    1.6108   -2.4081 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643    0.4437   -3.4610 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -0.6900   -3.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3654   -1.8547   -2.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2942   -2.8915   -2.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1046   -4.0161   -2.0114 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9809   -4.0500   -1.1909 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2345   -4.6029   -1.4562 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4196   -2.7760   -3.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5955   -1.6789   -4.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7288   -1.6268   -5.3972 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8360   -0.6244   -6.3436 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4294   -2.7903   -5.6729 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605   -0.6329   -4.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -0.5490    1.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4123    0.1707    1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4057   -0.1703    2.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1868   -1.2039    2.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9956   -1.9269    2.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0034   -1.6418    1.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8348   -2.1769    2.8363 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3 34  1  0  0  0  0
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  4  6  1  0  0  0  0
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  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  2  0  0  0  0
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  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
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 12 38  1  0  0  0  0
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 19 24  2  0  0  0  0
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 22 23  2  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 33  2  0  0  0  0
 28 29  2  0  0  0  0
 28 49  1  0  0  0  0
 29 30  1  0  0  0  0
 29 50  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 51  1  0  0  0  0
 33 52  1  0  0  0  0
M  END
$$$$

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2025-09-24, 737👍, 0💬