Molecule FYI-1002909

A

Molecule Summary:

ID: FYI-1002909
Names:
InChIKey: RGVSVXSVUKSDKX-UHFFFAOYSA-N
SMILES: COC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)c2cccc3ccccc23

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

Molecule ID: FYI-1002909 Edit

Molecule Structure InChIKey: RGVSVXSVUKSDKX-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)c2cccc3ccccc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1002909
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.0000    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    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  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 C   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
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    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
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    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    8.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    5.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    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  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
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 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 18  1  0  0  0  0
 24  8  1  0  0  0  0
 25  7  1  0  0  0  0
 26 25  2  0  0  0  0
 27 25  2  0  0  0  0
 28 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002909-3D
FYIcenter.com

 42 44  0  0  0  0  0  0  0  0999 V2000
    1.0668    0.4383    1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4893    0.3590    1.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1833    1.1067    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7276    1.7390   -0.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414    0.9446    0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4070    0.8414   -0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8083    0.7696   -0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6885    0.6083   -1.9830 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5809    2.0262   -2.0615 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6189   -0.4898   -1.8753 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7464    0.6978   -3.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4646    0.8097    0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1807    0.8008    0.9467 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7094    0.8919    1.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3013    0.9382    1.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432    1.1329    3.4701 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4706    1.2474    4.4910 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5159    2.2255    3.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5402   -0.3516    3.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9673   -1.5560    3.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2076   -2.7082    3.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0274   -2.6650    4.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6124   -1.4877    4.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4351   -1.5011    5.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0181   -0.3714    6.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751    0.7890    6.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9330    0.8278    5.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807   -0.3002    4.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304   -0.4149    1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7583    0.3852    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011    1.3597    1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8952    0.8281   -1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5806    1.8168   -2.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2974    2.5769   -2.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2348    0.9483    2.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779   -1.6152    2.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243   -3.6407    2.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378   -3.5759    4.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666   -2.4055    5.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8866   -0.4044    6.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4708    1.6682    6.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945    1.7603    5.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  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 15  2  0  0  0  0
  6  7  2  0  0  0  0
  6 32  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 33  1  0  0  0  0
  9 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  2  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 23  2  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  2  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 26 27  2  0  0  0  0
 26 41  1  0  0  0  0
 27 28  1  0  0  0  0
 27 42  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-09, 1153👍, 0💬