Molecule FYI-1003583

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A

Molecule Summary:

ID: FYI-1003583
Names:
InChIKey: RWIUBJDOESNTFZ-UHFFFAOYSA-N
SMILES: Nc2ccc(S(=O)(=O)c1ccc(Cl)cc1)cc2

Received at FYIcenter.com on: 2023-07-06

Molecule ID: FYI-1003583 Edit

Molecule Structure InChIKey: RWIUBJDOESNTFZ-UHFFFAOYSA-N

Molecule Structure SMILES String: Nc2ccc(S(=O)(=O)c1ccc(Cl)cc1)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1003583
FYIcenter.com

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2125    7.0000    0.0000 C   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    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    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
    1.2127   11.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    4.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 11 12  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003583-3D
FYIcenter.com

 27 28  0     0  0  0  0  0  0999 V2000
    5.0828   -1.9653   -0.0043 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379    1.6294   -0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685    2.3599   -1.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163    2.3604    1.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8219   -1.9015    0.0041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4425    0.5923    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130    0.6108   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0027    0.1780    1.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0046    0.1782   -1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9607    0.2254   -1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9630    0.2256    1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1250   -0.6504    1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1269   -0.6500   -1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6870   -1.0644    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023   -0.5761   -1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047   -0.5758    1.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6743   -0.9767   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5773    0.4838    2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815    0.4808   -2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5252    0.5215   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5299    0.5184    2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5514   -0.9676    2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5549   -0.9675   -2.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5346   -0.8823   -2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5384   -0.8822    2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2281   -2.2028    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2295   -2.2026   -0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 16  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 15 17  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
$$$$

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2023-08-03, 2338👍, 0💬