Molecule FYI-1006038

A

Molecule Summary:

ID: FYI-1006038
Names:
InChIKey: MPIVYELYHIUTIW-UHFFFAOYSA-N
SMILES: COc1ccc(Cl)cc1NC(=O)C(C)OC(=O)c4ccc(NS(=O)(=O)c3ccc2[nH]c(O)nc2c3)cc4

Received at FYIcenter.com on: 2023-11-24

Molecule ID: FYI-1006038 Edit

Molecule Structure InChIKey: MPIVYELYHIUTIW-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1ccc(Cl)cc1NC(=O)C(C)OC(=O)c4ccc(NS(=O)(=O)c3ccc2[nH]c(O)nc2c3)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1006038
FYIcenter.com

 37 40  0  0  0  0  0  0  0  0999 V2000
   10.9120    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    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    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   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
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1338   16.0694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414   16.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414   17.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1248    9.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    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    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   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
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  2  0  0  0  0
 25 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 26 17  1  0  0  0  0
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 28 16  2  0  0  0  0
 29 14  1  0  0  0  0
 30 29  2  0  0  0  0
 30 11  1  0  0  0  0
 31 10  2  0  0  0  0
 32  6  2  0  0  0  0
 33  4  2  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 33  1  0  0  0  0
 37 36  2  0  0  0  0
 37  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006038-3D
FYIcenter.com

 58 61  0     1  0  0  0  0  0999 V2000
   -6.9144   -1.6506   -1.9809 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4946   -0.2162    0.0916 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6616   -0.7432   -0.6046 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5739    0.0067    1.5294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0768    2.8696   -0.3372 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2588    2.4048   -1.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3476    4.1664    1.4193 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8743   -2.4673    1.0450 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0140    1.2398   -0.6933 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9061   -3.7564   -0.8262 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1656    1.0667    0.2188 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1538   -1.2898   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558   -2.2068    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0753   -2.9963   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0804   -1.3418    0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1736   -2.0910   -1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1204   -2.9624   -1.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7148    1.7765   -0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286   -3.4426    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981    2.1365    0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715    1.9365   -1.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945    2.8168    0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4164    3.3323   -0.1352 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.5113    2.4567   -1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1190    3.3598    0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6632   -4.4182   -1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0079    1.6596   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 35  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  5 25  1  0  0  0  0
  5 28  1  0  0  0  0
  6 21  2  0  0  0  0
  7 32  1  0  0  0  0
  7 37  1  0  0  0  0
  8 29  2  0  0  0  0
  9 28  2  0  0  0  0
 10 15  1  0  0  0  0
 10 21  1  0  0  0  0
 10 41  1  0  0  0  0
 11 20  1  0  0  0  0
 11 42  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 12 43  1  0  0  0  0
 13 29  1  0  0  0  0
 13 31  1  0  0  0  0
 13 52  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
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 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 26  1  0  0  0  0
 22 44  1  0  0  0  0
 23 27  2  0  0  0  0
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 25 30  1  0  0  0  0
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 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 30 49  1  0  0  0  0
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 37 56  1  0  0  0  0
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 37 58  1  0  0  0  0
M  END
$$$$

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2023-12-01, 2053👍, 0💬