Molecule FYI-1002849

A

Molecule Summary:

ID: FYI-1002849
Names:
InChIKey: ZFSZIAIBGKCABH-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c2cc(C(=O)NCCCO)c(S(=O)(=O)C1CCCCC1)cc2Cl

Received at FYIcenter.com on: 2023-04-24

Molecule ID: FYI-1002849 Edit

Molecule Structure InChIKey: ZFSZIAIBGKCABH-UHFFFAOYSA-N

Molecule Structure SMILES String: NS(=O)(=O)c2cc(C(=O)NCCCO)c(S(=O)(=O)C1CCCCC1)cc2Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1002849
FYIcenter.com

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.6124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    7.8373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    7.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.7751    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    7.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
  9 11  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 12 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002849-3D
FYIcenter.com

 50 51  0     0  0  0  0  0  0999 V2000
   -1.8915   -4.0839    1.0376 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8909   -0.2621    1.4419 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7264   -2.1111   -0.7504 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611    1.0839    1.9645 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3883   -1.3357    2.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6097    1.6551   -1.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0163   -1.3027   -1.9239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7504   -3.5623   -0.8423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3953    5.3206   -0.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3868    2.4546    0.6198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7476   -1.6216    0.5274 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9027   -0.1714   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9338   -1.5225   -0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3102    0.3059    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8449   -1.4882   -1.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2199    0.3380   -0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2494   -1.0101   -1.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3159   -0.7680    0.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4710    0.0891    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1367   -2.0541    1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103   -0.3401   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3761   -2.4833    0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1631   -1.6261   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316    1.4388   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461    3.8452    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1128    4.6016   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647    4.6105    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800    0.5745   -0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327   -1.8173   -1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2831   -2.3086   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2704    1.3068    0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515   -0.3539    1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138   -0.8208   -2.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984   -2.4866   -2.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2355    0.6173   -0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691    1.1113   -1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8551   -0.9322   -2.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7344   -1.7536   -0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653   -2.7355    1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3157    0.3426   -1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9191    2.2111    1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9108    3.9045   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0902    4.2896    1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7839    5.6350   -0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2317    4.1630   -1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3583   -0.8113    0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1749   -2.3558    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8471    3.5955    0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3944    5.1074    1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2450    5.3146    0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3 11  1  0  0  0  0
  3 23  1  0  0  0  0
  6 24  2  0  0  0  0
  9 27  1  0  0  0  0
  9 50  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 41  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 24  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
$$$$

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2023-05-09, 2646👍, 0💬