Molecule FYI-1004496

A

Molecule Summary:

ID: FYI-1004496
Names:
InChIKey: IUVLFMASQLFMLM-UHFFFAOYSA-N
SMILES: COC(=O)Cc3csc(NC(=O)CSc1snnc1c2ccc(Br)cc2Br)c3

Received at FYIcenter.com on: 2023-09-10

Molecule ID: FYI-1004496 Edit

Molecule Structure InChIKey: IUVLFMASQLFMLM-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)Cc3csc(NC(=O)CSc1snnc1c2ccc(Br)cc2Br)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004496
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
   14.4173    3.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8479    4.7387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4556    4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6327    3.7524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8861    6.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4938    6.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7938    7.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4244    7.2317    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    5.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5570    5.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0656    5.1394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8532    5.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8532    7.2394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    5.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    5.8394    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    5.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    5.7088    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.4561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    3.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    2.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4414    3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4817    2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1907    0.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591    0.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8188    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4872    1.0083    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.2312    0.0000    0.0000 Br  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  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
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 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
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 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
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 20 16  2  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 25  2  0  0  0  0
 26 21  1  0  0  0  0
 27 26  1  0  0  0  0
 28 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004496-3D
FYIcenter.com

 41 43  0  0  0  0  0  0  0  0999 V2000
    8.9737   -1.9602   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7597   -1.2099   -0.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3727   -0.9014    1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9709   -1.2534    2.1778 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0900   -0.0901    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    0.4327    2.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9748   -0.2655    3.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8432    0.5946    4.9050 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5471    1.9658    4.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5606    3.0870    4.9982 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4478    4.3462    4.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1950    4.5662    3.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5298    5.5012    5.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8273    5.2196    6.6524 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0685    6.7729    7.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0393    8.1421    7.2543 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9089    9.0849    8.3102 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9577    8.4596    8.8095 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0572    7.1435    8.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1196    6.2639    8.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8027    5.4063    7.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7140    4.4507    8.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0157    4.3860    9.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2163    3.0721   10.4317 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.4303    5.2797   10.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7143    7.3140   11.5851 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.0044    1.7510    2.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2036   -2.1489   -1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8541   -2.9233    0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8017   -1.3937    0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2921   -0.7254    0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464    0.7505    0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5599   -1.2612    3.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5611    5.6090    5.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1693    3.7613    7.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6968    5.2410   11.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5492    2.4944    2.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  2  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  2  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  2  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 26 27  1  0  0  0  0
 28 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-16, 1288👍, 0💬