Molecule FYI-1003650

A

Molecule Summary:

ID: FYI-1003650
Names:
InChIKey: ZIALKIFASOMNPG-UHFFFAOYSA-N
SMILES: CC(C)C(=O)c4ccc(C2Nc1ccc(S=O)cc1C3OCCC23)cc4

Received at FYIcenter.com on: 2023-07-15

Molecule ID: FYI-1003650 Edit

Molecule Structure InChIKey: ZIALKIFASOMNPG-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)C(=O)c4ccc(C2Nc1ccc(S=O)cc1C3OCCC23)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1003650
FYIcenter.com

 26 29  0  0  0  0  0  0  0  0999 V2000
   13.3368    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1705    1.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    3.2632    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
   12.1244    8.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    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
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    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
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781    2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
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  4  3  1  0  0  0  0
  5 11  1  0  0  0  0
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  9 11  2  0  0  0  0
 12 10  1  0  0  0  0
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 11 14  1  0  0  0  0
 15 13  1  0  0  0  0
 14 16  2  0  0  0  0
 17 15  2  0  0  0  0
 18 17  1  0  0  0  0
 16  7  1  0  0  0  0
 20 18  2  0  0  0  0
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 19  2  1  0  0  0  0
 22 17  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
 21 10  1  0  0  0  0
 21  4  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003650-3D
FYIcenter.com

 49 52  0  0  1  0  0  0  0  0999 V2000
    0.7256   -0.5717    0.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0678   -0.2639    1.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810   -1.4802    1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6051    1.0519    1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649    1.9102    0.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0625    1.3514    1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5826    2.0648    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406    2.3786   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8077    1.9734    0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2675    2.4080    1.0388 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2911    3.8527    1.2517 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3161    4.6815    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9235    6.0150    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1653    6.9416   -0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8326    6.5416   -1.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3928    7.7881   -3.0783 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7106    7.2842   -3.5919 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1309    5.1912   -2.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8709    4.2490   -1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    2.8063   -1.3040 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3219    2.1297   -2.1851 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2579    0.7483   -1.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1334    0.5743   -0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2895    1.9828   -0.0336 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2592    1.2807    2.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8969    0.9905    2.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653   -1.4657    1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609   -0.7364   -0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4553   -2.4018    1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8641   -1.4331    2.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9348    2.4022   -0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3012    2.9649   -0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2207    2.7644   -1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1140    0.2014   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7377   -0.1512    0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8899    1.0031    2.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4979    0.5020    3.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  2  0  0  0  0
  7  8  2  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  2  0  0  0  0
 10 11  1  0  0  0  0
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 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
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 12 19  2  0  0  0  0
 13 14  2  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
 16 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
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 21 22  1  0  0  0  0
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 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
$$$$

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2023-07-29, 3097👍, 0💬