Molecule FYI-1007428

A

Molecule Summary:

ID: FYI-1007428
Names:
InChIKey: UPUUSXGZDJAZHZ-ZAYLURJQSA-N
SMILES: O=S(=O)(NC[C@H]3OC(O)[C@H](NS(=O)(=O)c2cccc(c1ccccc1)c2)[C@@H](O)[C@@H]3O)c4cccc(Cl)c4Cl

Received at FYIcenter.com on: 2024-02-22

Molecule ID: FYI-1007428 Edit

Molecule Structure InChIKey: UPUUSXGZDJAZHZ-ZAYLURJQSA-N

Molecule Structure SMILES String: O=S(=O)(NC[C@H]3OC(O)[C@H](NS(=O)(=O)c2cccc(c1ccccc1)c2)[C@@H](O)[C@@H]3O)c4cccc(Cl)c4Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1007428
FYIcenter.com

 38 41  0  0  1  0  0  0  0  0999 V2000
    9.1870    8.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5871    8.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    9.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    9.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    9.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    8.4001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    9.1001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875   11.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875   12.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999   13.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   12.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248   13.3001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   11.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248   10.5001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0996    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3120    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3120    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3120    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3120    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0996    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0996    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0996    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  6  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  1  0  0  0
 11 10  1  0  0  0  0
 12 11  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
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  2  0  0  0  0
 21 15  1  0  0  0  0
 22 21  1  0  0  0  0
 23  9  1  0  0  0  0
 23 24  1  6  0  0  0
 25 23  1  0  0  0  0
 25  5  1  0  0  0  0
 25 26  1  1  0  0  0
 27  2  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
 36 35  1  0  0  0  0
 37 36  2  0  0  0  0
 37 32  1  0  0  0  0
 38 31  2  0  0  0  0
 38 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007428-3D
FYIcenter.com

 62 65  0     1  0  0  0  0  0999 V2000
    3.6432   -0.1279   -2.5927 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -1.0291   -3.6626 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9746    2.9852   -0.3252 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6593   -1.2267    0.2398 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5258    0.9284    0.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4041    3.9067    2.1983 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    3.4918    2.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033    2.5631   -1.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7042    3.7923   -1.2846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3112    3.0455    1.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523   -1.9824    1.4628 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6232   -1.3266   -0.8393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104    3.2639   -0.4994 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    0.4152    0.6242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409    2.4555    0.2842 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4690    3.3683    1.2037 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5760    2.5695    1.8995 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3863    1.7447    0.8913 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5717    1.6799   -0.6670 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3740    0.8075    1.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1157    1.2934   -0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9922    0.2782    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852   -1.6696   -0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3491    0.9735   -2.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023   -1.0568   -0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4591   -0.3616   -2.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3357   -1.3768   -1.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362   -1.1950   -1.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819   -2.5270    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9732   -2.1110    0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841   -1.5777   -2.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0296   -2.9096   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5807   -2.4349   -1.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1672   -1.9224    1.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6544   -3.3153    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0424   -2.9383    2.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5298   -4.3313    1.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7237   -4.1427    2.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8671    1.7438    0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8874    4.2209    0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1337    1.9122    2.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9483    2.4246    0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0307    0.9719   -1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676   -0.0677    1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8830    1.3192    2.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459    3.7858   -1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917    3.1661    2.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467    4.0596    1.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8711    1.1540    0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4178    2.0409   -2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498    0.5480    1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4390    1.7485   -2.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6306   -0.6105   -3.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3958   -2.4018   -1.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5963   -2.9134    1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4047   -3.5786    0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965   -2.7463   -1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5907   -1.0155    2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3169   -3.4964   -0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083   -2.7950    3.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0651   -5.2670    1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6262   -4.9340    3.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 31  1  0  0  0  0
  3  9  2  0  0  0  0
  3 10  2  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  4 11  2  0  0  0  0
  4 12  2  0  0  0  0
  4 14  1  0  0  0  0
  4 23  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 16  1  0  0  0  0
  6 47  1  0  0  0  0
  7 17  1  0  0  0  0
  7 48  1  0  0  0  0
  8 19  1  0  0  0  0
  8 50  1  0  0  0  0
 13 15  1  0  0  0  0
 13 46  1  0  0  0  0
 14 20  1  0  0  0  0
 14 49  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 51  1  0  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 24 26  1  0  0  0  0
 24 52  1  0  0  0  0
 25 27  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  2  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 55  1  0  0  0  0
 30 34  2  0  0  0  0
 30 35  1  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 32 56  1  0  0  0  0
 33 57  1  0  0  0  0
 34 36  1  0  0  0  0
 34 58  1  0  0  0  0
 35 37  2  0  0  0  0
 35 59  1  0  0  0  0
 36 38  2  0  0  0  0
 36 60  1  0  0  0  0
 37 38  1  0  0  0  0
 37 61  1  0  0  0  0
 38 62  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-02-28, 1517👍, 0💬