Molecule FYI-1002842

A

Molecule Summary:

ID: FYI-1002842
Names:
InChIKey: IGXGTYUIRLTUTM-UHFFFAOYSA-N
SMILES: COC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)c2ccccc2

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

Molecule ID: FYI-1002842 Edit

Molecule Structure InChIKey: IGXGTYUIRLTUTM-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)c2ccccc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002842
FYIcenter.com

 24 25  0  0  0  0  0  0  0  0999 V2000
    7.2747    5.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.8373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.6373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.4373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    5.2249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    7.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.9373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2622    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  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  1  0  0  0  0
 15 12  2  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 17 19  2  0  0  0  0
  3 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002842-3D
FYIcenter.com

 36 37  0     0  0  0  0  0  0999 V2000
    2.5151    3.0162   -0.6540 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6844   -0.2734   -1.3496 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2548    0.5709    0.5498 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0318   -1.6820   -1.2320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7887    0.3959   -2.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4570   -2.6251    1.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9164   -0.7220    0.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8202    1.7180   -0.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131   -3.3150   -1.0515 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131    0.9795    2.1900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0317   -0.0499   -0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123   -1.1092   -0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986    0.3682    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7541    0.5634   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5395    1.2184   -0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0274   -0.9002    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8546    1.4276   -0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0968    1.8980   -0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2524   -0.1121    0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500   -2.4476   -0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9380    2.5571    0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0936    0.5470    1.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4366    1.8815    1.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0497   -3.9054    1.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0368    2.0471   -1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914   -1.7341    0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164    2.4443   -1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9949   -1.1491    1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2039    3.5965    0.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4804    0.0217    2.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0910    2.3948    2.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2695    0.2813    2.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2031    1.9484    2.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845   -4.6865    1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352   -4.1044    0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972   -3.8893    2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  6 20  1  0  0  0  0
  6 24  1  0  0  0  0
  9 20  2  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 18 21  1  0  0  0  0
 18 27  1  0  0  0  0
 19 22  2  0  0  0  0
 19 28  1  0  0  0  0
 21 23  2  0  0  0  0
 21 29  1  0  0  0  0
 22 23  1  0  0  0  0
 22 30  1  0  0  0  0
 23 31  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
$$$$

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2023-05-31, 505👍, 0💬