Molecule FYI-1002897

A

Molecule Summary:

ID: FYI-1002897
Names:
InChIKey: IBXZMQXWKGWYDC-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c2cc(C(=O)O)c(NC1CCCCCCC1)cc2Cl

Received at FYIcenter.com on: 2023-04-25

Molecule ID: FYI-1002897 Edit

Molecule Structure InChIKey: IBXZMQXWKGWYDC-UHFFFAOYSA-N

Molecule Structure SMILES String: NS(=O)(=O)c2cc(C(=O)O)c(NC1CCCCCCC1)cc2Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1002897
FYIcenter.com

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.2747    7.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.0584    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.0584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.8584    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    3.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2330    1.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8913    1.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3556    3.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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  4  2  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
  9  7  1  0  0  0  0
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 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
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 22 23  1  0  0  0  0
 16 23  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002897-3D
FYIcenter.com

 44 45  0     0  0  0  0  0  0999 V2000
   -2.7651   -2.9817    0.0860 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6127   -0.3530   -0.2803 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0469    3.3841   -0.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5871    2.7931    1.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2332    0.8822    0.1717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0949   -1.6330    0.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906    0.1120    0.8118 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6154   -0.3823   -1.9875 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1647   -0.8748    0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159   -0.7477   -1.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3829   -0.7930    1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222    0.5563   -1.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5872   -1.6247    0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4158    0.9361   -1.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7183   -0.8126    0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4385   -0.2005   -1.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1635    0.0052    0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3191    1.0148    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8934   -0.2525    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7837    1.7250   -1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  0  0  0  0
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  4 23  2  0  0  0  0
  7  9  1  0  0  0  0
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  7 39  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
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  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
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 13 31  1  0  0  0  0
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 14 33  1  0  0  0  0
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 16 37  1  0  0  0  0
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 17 19  2  0  0  0  0
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 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-09, 1853👍, 0💬