Molecule FYI-1015635

A

Molecule Summary:

ID: FYI-1015635
Names:
InChIKey: ROCIFXMCXREOFS-UHFFFAOYSA-N
SMILES: COc3ccc(NC(=S)NC(=O)c1ccccc1COc2ccc(Cl)cc2)cc3OC

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

Molecule ID: FYI-1015635 Edit

Molecule Structure InChIKey: ROCIFXMCXREOFS-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3ccc(NC(=S)NC(=O)c1ccccc1COc2ccc(Cl)cc2)cc3OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1015635
FYIcenter.com

 31 33  0  0  0  0  0  0  0  0999 V2000
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    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
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
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  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
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 12 11  2  0  0  0  0
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 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 13  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  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
 27 26  2  0  0  0  0
 27 21  1  0  0  0  0
 28  6  1  0  0  0  0
 29 28  2  0  0  0  0
 29  3  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1015635-3D
FYIcenter.com

 52 54  0  0  0  0  0  0  0  0999 V2000
   -2.3561    4.3013    0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903    4.2932    0.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0763    4.6174   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655    5.5589   -1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5892    5.9037   -2.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8509    5.3095   -2.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7612    5.7445   -3.0392 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836    5.2715   -3.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6767    3.7691   -3.2146 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7182    6.1663   -4.2023 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3737    7.4570   -4.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3402    8.0187   -4.2462 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3165    8.0937   -5.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6991    7.9204   -5.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6145    8.3669   -6.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1594    9.0097   -7.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7933    9.2380   -7.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    8.7860   -6.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    9.0539   -6.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325   10.3571   -6.4766 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7398   10.7771   -6.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159   10.0258   -7.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5640   10.5755   -7.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197   11.8783   -6.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3905   12.5500   -7.2022 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1909   12.6347   -6.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   12.0805   -6.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1529    4.4073   -1.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    4.0586   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7356    3.1761    0.8387 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9235    2.7199    1.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2179    9.0096   -8.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8704    9.0074   -7.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3537    9.9831   -7.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   13.6500   -6.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527   12.6739   -5.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1453    3.9840   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0561    2.1672    1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409    3.5420    2.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 29  2  0  0  0  0
  4  5  2  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
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 19 43  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  2  0  0  0  0
 22 23  2  0  0  0  0
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 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
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 26 27  1  0  0  0  0
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 27 48  1  0  0  0  0
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 28 49  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
$$$$

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2025-09-24, 883👍, 0💬