Molecule FYI-1002883

A

Molecule Summary:

ID: FYI-1002883
Names:
InChIKey: IXYAZXOFFMOIPJ-UHFFFAOYSA-N
SMILES: COC(=O)c2cc(S(N)(=O)=O)c(S(=O)(=O)Cc1ccccc1)cc2Cl

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

Molecule ID: FYI-1002883 Edit

Molecule Structure InChIKey: IXYAZXOFFMOIPJ-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)c2cc(S(N)(=O)=O)c(S(=O)(=O)Cc1ccccc1)cc2Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1002883
FYIcenter.com

 25 26  0  0  0  0  0  0  0  0999 V2000
   10.9118    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    8.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.2001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8001    0.0000 C   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
    1.2124    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
    6.0622    2.8001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.6001    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
    7.2747    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4001    0.0000 N   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  3  1  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  8  2  0  0  0  0
 10  9  1  0  0  0  0
 10  5  2  0  0  0  0
 11  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 13 14  1  0  0  0  0
  9 19  1  0  0  0  0
  6 20  1  0  0  0  0
 11 21  2  0  0  0  0
 11 22  2  0  0  0  0
 19 23  2  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002883-3D
FYIcenter.com

 39 40  0  0  0  0  0  0  0  0999 V2000
    1.1864    0.1293   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    0.1590   -0.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1942    0.2991    1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6193    0.3263    2.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6711    0.3022    1.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3731   -0.3738    2.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7815   -0.4032    2.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5113   -1.2138    3.5025 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6667    0.0823    4.5538 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5061   -2.0669    4.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8337   -1.7052    3.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4998    0.2287    1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2849    0.1941    1.0357 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6903    0.8530    2.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6189   -1.1736    0.7002 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8315    1.2024   -0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3406    1.2009   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0273    0.1839   -1.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4213    0.1976   -1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1456    1.2243   -0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4768    2.2316    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0834    2.2193    0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7959    0.9197    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3914    0.9715    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6556    1.9578   -1.1443 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8208    0.1618   -1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883    0.9992    0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8425   -0.7997    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8051   -0.8636    2.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1611   -0.1071    5.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6592    0.2988    4.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4550    2.2206   -0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4226    0.7793   -1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4850   -0.6378   -1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9435   -0.5983   -1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2307    1.2339   -0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0437    3.0248    0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5851    3.0097    0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3112    1.4517   -0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  2  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
$$$$

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2023-05-09, 2718👍, 0💬