Molecule FYI-1002899

A

Molecule Summary:

ID: FYI-1002899
Names:
InChIKey: PURDMVQHUYFOQM-UHFFFAOYSA-N
SMILES: COC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SC2CCCCC2

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

Molecule ID: FYI-1002899 Edit

Molecule Structure InChIKey: PURDMVQHUYFOQM-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SC2CCCCC2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002899
FYIcenter.com

 22 23  0  0  0  0  0  0  0  0999 V2000
    7.2747    6.3000    0.0000 O   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
    6.0622    8.4000    0.0000 O   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
    3.6374    7.0000    0.0000 C   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
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    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 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    5.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    8.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    7.0000    0.0000 C   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  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  2  0  0  0  0
 15 12  1  0  0  0  0
 11 16  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
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 16 17  1  0  0  0  0
  1 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002899-3D
FYIcenter.com

 40 41  0     0  0  0  0  0  0999 V2000
    2.1228    3.1706   -0.6054 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480   -0.3665   -1.5595 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0284    0.7956    0.4830 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2122   -2.9699    0.8104 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7865   -0.4378    0.3466 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5134    2.0201   -0.1334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1690   -3.1300   -1.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7380    1.0886    2.1398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8177    0.6674   -0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624   -0.0417    0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1837    0.9928   -1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8217    0.7773    1.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0401    1.8093   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1813    1.1145    1.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850   -0.0618   -0.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6316   -1.0917   -0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    1.2494   -1.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3985    0.5012   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9234   -0.8101   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818    1.5311   -0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1863   -2.4799   -0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042   -4.3284    0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980    1.6190   -0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4251   -1.0287    0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812   -0.2054    1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7211    0.0690   -1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0616    1.5598   -1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2965    1.7051    2.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9619    0.2198    2.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0323    1.9735   -0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5866    2.7979    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7420    1.7571    1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7638    0.1931    1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3312    2.0586   -1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5501   -1.6199    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0384    0.3714    2.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8510    2.0508    2.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1279   -4.5732    2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500   -4.9994    0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450   -4.4470    0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 21  2  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  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 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 35  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
$$$$

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2023-05-09, 1632👍, 0💬