Molecule FYI-1004497

A

Molecule Summary:

ID: FYI-1004497
Names:
InChIKey: XKIVFYJJJBNHTK-UHFFFAOYSA-N
SMILES: Cc4ccc3nc(NC(=O)CSc1snnc1c2ccc(Br)cc2Br)sc3c4

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

Molecule ID: FYI-1004497 Edit

Molecule Structure InChIKey: XKIVFYJJJBNHTK-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc4ccc3nc(NC(=O)CSc1snnc1c2ccc(Br)cc2Br)sc3c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1004497
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
    5.8531    7.2394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    5.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.1394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5570    5.2700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4937    6.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7937    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
   10.4937    8.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8937    8.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5937    7.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8937    6.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5937    9.9477    0.0000 C   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    4.6684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.4560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1906    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
    6.2311    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  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  7  1  0  0  0  0
  8  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  6  1  0  0  0  0
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 14  2  1  0  0  0  0
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 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-1004497-3D
FYIcenter.com

 40 43  0  0  0  0  0  0  0  0999 V2000
    3.5451    0.8458   -0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806    0.2188   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0120   -1.1221   -0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7335   -1.7007   -0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4057   -0.9230   -0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7326   -1.3483   -0.3029 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178   -0.3256   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925   -0.4419   -0.0284 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7729    0.6202   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4715    1.8013   -0.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2410    0.2562   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7288   -0.6277    1.4807 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2438    0.3436    2.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6865    1.9746    2.8094 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4222    2.0767    4.4459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7526    0.9727    5.0854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2647   -0.0045    4.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7533   -1.2738    4.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4507   -2.4865    4.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9609   -3.7087    4.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7274   -3.7511    5.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4071   -5.4037    6.3594 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -7.9907   -2.5831    6.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5199   -1.3475    5.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7409    1.1378    0.3405 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2157    0.4170    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580    1.0041    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    0.1236   -0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332    1.2251    0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6148    1.6723   -0.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8772   -1.7377   -0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154   -2.7441   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1654    2.0515    0.3838 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
  2 28  2  0  0  0  0
  3  4  2  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
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 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 40  1  0  0  0  0
M  END
$$$$

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2023-09-16, 2289👍, 0💬