Molecule FYI-1001832

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A

Molecule Summary:

ID: FYI-1001832
SMILES: COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)[NH2+]C(=O)NC1CCCCC1

Received at FYIcenter.com on: 2022-12-21

Molecule ID: FYI-1001832 Edit

Molecule Structure SMILES String: COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)[NH2+]C(=O)NC1CCCCC1

Download SDF Download SVG Structure in 2D SDF:

FYI-1001832
FYIcenter.com

 33 35  0  0  0  0  0  0  0  0999 V2000
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    8.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.9000    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
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5747    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9747    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    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
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
  9  3  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  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
 20 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  2  0  0  0  0
 24 21  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 33 28  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001832-3D
FYIcenter.com

 62 64  0  0  0  0  0  0  0  0999 V2000
    5.3707    1.0517   -1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2794    0.5474   -0.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051    1.3889   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8831    2.3723   -1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7634    3.1865   -0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488    3.0206    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4327    4.0245    0.4476 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2445    2.0450    1.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702    1.2149    1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024    0.1995    2.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8227    0.1012    3.0598 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142   -0.6032    2.0022 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0448   -1.6073    2.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3797   -2.9516    2.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701   -4.0514    3.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9097   -3.7746    5.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153   -4.8000    5.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0579   -6.1185    5.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280   -6.4235    4.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282   -5.3890    3.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2620   -7.4366    6.6490 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1850   -8.3854    6.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4299   -6.9744    8.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071   -8.3666    6.7215 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7234   -7.6758    6.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648   -6.6439    7.4979 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942   -8.2582    6.3561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505   -7.7000    6.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1058    1.1430   -2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4760    2.5212   -1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2826   -0.5194    1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7318   -1.2287    3.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9286   -2.7513    5.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2991   -4.5435    6.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  2  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
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 17 18  1  0  0  0  0
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 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 49  1  0  0  0  0
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 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 51  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  1  0  0  0  0
 28 52  1  0  0  0  0
 29 30  1  0  0  0  0
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 29 54  1  0  0  0  0
 30 31  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 32 33  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 33 61  1  0  0  0  0
 33 62  1  0  0  0  0
M  END
$$$$

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2023-01-06, 3725👍, 0💬