Molecule FYI-1002803

A

Molecule Summary:

ID: FYI-1002803
Names:
InChIKey: XRTYWFQPSHFDQI-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c2cc(C(=O)NCCO)c(Sc1ccccc1)cc2Cl

Received at FYIcenter.com on: 2023-04-23

Molecule ID: FYI-1002803 Edit

Molecule Structure InChIKey: XRTYWFQPSHFDQI-UHFFFAOYSA-N

Molecule Structure SMILES String: NS(=O)(=O)c2cc(C(=O)NCCO)c(Sc1ccccc1)cc2Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1002803
FYIcenter.com

 24 25  0  0  0  0  0  0  0  0999 V2000
    7.2747    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8747    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6747    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    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
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 Cl  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  2  0  0  0  0
  5  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  7  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 16  1  0  0  0  0
 22 14  1  0  0  0  0
 23 22  2  0  0  0  0
 23  5  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002803-3D
FYIcenter.com

 39 40  0     0  0  0  0  0  0999 V2000
    3.5840    2.5892   -0.3290 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2074   -0.3854    0.7756 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2788    0.9949   -2.0661 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -1.8155    0.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2237    0.5552    0.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8067   -2.1712   -2.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4394   -2.2512    1.5613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8795   -2.3855    0.2689 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8169   -0.0491    2.4033 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5272   -0.7040   -0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981    0.0231   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649    0.5818   -1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438   -0.9833   -0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    1.3089   -0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192    1.5881   -1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342   -1.7934   -0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8119   -3.4892    0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2682    1.5024   -0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2485   -3.0038    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8604    2.5773    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4488    0.8234   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333    2.9734    1.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2217    1.2195    0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8141    2.2946    1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379   -1.9879    0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253    2.5912   -1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447   -2.0223    1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5664   -4.0722    1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6632   -4.1186   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4911   -2.3708   -0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9351   -3.8558    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.8460    3.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2511    0.7743    2.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9573    3.1387   -0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7855   -0.0114   -0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3184    3.8130    1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1415    0.6914    0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4165    2.6036    2.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3662   -1.9570    1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  6 16  2  0  0  0  0
  7 19  1  0  0  0  0
  7 39  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 27  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 15 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
$$$$

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2023-04-26, 2323👍, 0💬