Molecule FYI-1002898

A

Molecule Summary:

ID: FYI-1002898
Names:
InChIKey: RKWDVSIOPVQNEF-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c2cc(C(=O)O)c(SC1CCCCC1)cc2Cl

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

Molecule ID: FYI-1002898 Edit

Molecule Structure InChIKey: RKWDVSIOPVQNEF-UHFFFAOYSA-N

Molecule Structure SMILES String: NS(=O)(=O)c2cc(C(=O)O)c(SC1CCCCC1)cc2Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1002898
FYIcenter.com

 21 22  0  0  0  0  0  0  0  0999 V2000
    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
    1.2125    4.2000    0.0000 Cl  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
    1.2125    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    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
    1.9125    8.2124    0.0000 N   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
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  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
 10  9  2  0  0  0  0
 10  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  2  0  0  0  0
 15 12  1  0  0  0  0
 11 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002898-3D
FYIcenter.com

 37 38  0     0  0  0  0  0  0999 V2000
    2.0383   -2.9608   -0.8685 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8461    0.7503   -1.4339 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860   -0.7681    0.4938 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2411    3.0365    1.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7872   -1.1038   -0.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799   -1.7075    1.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131    3.4584   -0.9877 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963    0.7443    1.1001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8407   -0.3889   -0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9761    0.1697    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2110   -0.6117   -1.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8595   -0.7295    1.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0916   -1.5092   -0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2238   -0.9644    1.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1966    0.3438   -0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382    1.2947   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503   -0.9666   -1.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3668   -0.3749   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199    0.9354    0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321   -1.3259   -0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2226    2.6783   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3430   -1.3635   -0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942    0.2579    1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152    1.1760    0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7253    0.3468   -1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0975   -1.0749   -2.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9910   -0.2753    2.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580   -1.6928    2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6624   -2.5182   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0850   -1.6005   -0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8033   -1.6650    1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7832   -0.0210    1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3848   -1.7132   -1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5283    1.7153    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5896    0.8432    2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100    1.2559    0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0398    3.9676    1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4 21  1  0  0  0  0
  4 37  1  0  0  0  0
  7 21  2  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 34  1  0  0  0  0
M  END
$$$$

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2023-05-09, 1167👍, 0💬