Molecule FYI-1002889

A

Molecule Summary:

ID: FYI-1002889
Names:
InChIKey: UYZHGPXBEKLXKD-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c2cc(C(=O)NC1CCCCC1)c(SCCO)cc2Cl

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

Molecule ID: FYI-1002889 Edit

Molecule Structure InChIKey: UYZHGPXBEKLXKD-UHFFFAOYSA-N

Molecule Structure SMILES String: NS(=O)(=O)c2cc(C(=O)NC1CCCCC1)c(SCCO)cc2Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1002889
FYIcenter.com

 24 25  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   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
    4.8498    6.3000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   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
    1.2125    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
    3.6373    7.0000    0.0000 S   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
    1.2125    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    2.9876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 11 12  1  0  0  0  0
  4 17  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
  1 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002889-3D
FYIcenter.com

 45 46  0     0  0  0  0  0  0999 V2000
    4.3210   -2.0053   -0.7191 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2812    1.2081   -0.3595 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -2.3252    0.9954 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5165    1.4797    2.2878 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1739    2.4352    0.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    0.3851   -0.2564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4773   -3.3151   -0.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7403    0.6633    0.4955 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9939    1.5612   -2.0051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832    1.3243    0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0407    2.7278    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1876    0.4805    0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2250    2.6971   -1.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700    0.4534   -1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4358    1.8610   -1.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5981    0.8013    1.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043    0.0790    0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285   -1.3068    0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357    0.8357    0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8912    0.2069    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841   -1.9356    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9155   -1.1789   -0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1199   -3.0984   -0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3163   -4.0345   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0158    1.4284    1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8817    3.2752    0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1326    3.2922    0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0866   -0.5456    0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0952    0.8962    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3240    2.2888   -1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3439    3.7199   -1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2911   -0.0874   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479   -0.1011   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3514    2.3563   -1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4977    1.8043   -2.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6895    0.1245   -0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995    1.9161    0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8182   -3.0170    0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186   -2.2985   -1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434   -3.6599   -0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7157    2.5203   -2.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6050    1.1184   -2.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1462   -4.8493    0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022   -4.4717   -1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2140   -3.9495   -0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3 18  1  0  0  0  0
  3 23  1  0  0  0  0
  4 16  2  0  0  0  0
  7 24  1  0  0  0  0
  7 45  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 36  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  2  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-09, 1961👍, 0💬