Molecule FYI-1005688

A

Molecule Summary:

ID: FYI-1005688
Names:
InChIKey: CPZKCOVBWFYTQJ-UHFFFAOYSA-N
SMILES: Cc5ccc(S(=O)(=O)Oc3nc2nc1ccccc1nc2nc3OS(=O)(=O)c4ccc(C)cc4)cc5

Received at FYIcenter.com on: 2023-11-10

Molecule ID: FYI-1005688 Edit

Molecule Structure InChIKey: CPZKCOVBWFYTQJ-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc5ccc(S(=O)(=O)Oc3nc2nc1ccccc1nc2nc3OS(=O)(=O)c4ccc(C)cc4)cc5

Download SDF Download SVG Structure in 2D SDF:

FYI-1005688
FYIcenter.com

 36 40  0  0  0  0  0  0  0  0999 V2000
   13.3369   11.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0871    8.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    9.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7871    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
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 34 28  1  0  0  0  0
 35  5  1  0  0  0  0
 36 35  2  0  0  0  0
 36  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005688-3D
FYIcenter.com

 54 58  0     0  0  0  0  0  0999 V2000
   -0.5406    3.0303    0.0018 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397   -3.0297    0.0005 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4883    1.3939    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4880   -1.3933    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331    3.5257   -1.2631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159    3.4980    1.2712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0333   -3.5249    1.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0134   -3.4972   -1.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8273    1.3742    0.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8271   -1.3733    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    1.3644    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1385   -1.3639   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668    3.4083    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2657   -3.4085    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6763    0.6826    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6762   -0.6815    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9816    0.6956    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815   -0.6948    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015    0.6967   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3014   -0.6963   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280    3.5524    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9255   -3.5529   -1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9269    3.5534   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9271   -3.5539    1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5280   -2.4665   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  9 15  2  0  0  0  0
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 23 29  2  0  0  0  0
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 25 27  2  0  0  0  0
 25 29  1  0  0  0  0
 25 33  1  0  0  0  0
 26 28  2  0  0  0  0
 26 30  1  0  0  0  0
 26 34  1  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
 29 43  1  0  0  0  0
 30 44  1  0  0  0  0
 31 35  1  0  0  0  0
 31 45  1  0  0  0  0
 32 36  1  0  0  0  0
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 35 53  1  0  0  0  0
 36 54  1  0  0  0  0
M  END
$$$$

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2023-11-18, 2691👍, 0💬