Molecule FYI-1003632

A

Molecule Summary:

ID: FYI-1003632
Names:
InChIKey: WKJQDMYQPCBUBS-UHFFFAOYSA-N
SMILES: Nc1n[nH]cc1c2cc(C(F)(F)F)ccc2Oc4cc(F)c(S(=O)(=O)Nc3cncs3)cc4Cl

Received at FYIcenter.com on: 2023-07-14

Molecule ID: FYI-1003632 Edit

Molecule Structure InChIKey: WKJQDMYQPCBUBS-UHFFFAOYSA-N

Molecule Structure SMILES String: Nc1n[nH]cc1c2cc(C(F)(F)F)ccc2Oc4cc(F)c(S(=O)(=O)Nc3cncs3)cc4Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1003632
FYIcenter.com

 34 37  0  0  0  0  0  0  0  0999 V2000
    8.4871    3.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3543    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4832    4.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8526    4.6709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5526    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6158    6.9237    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    7.7542    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.1543    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0543    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    7.5668    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    5.1419    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 11 12  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 17 18  2  0  0  0  0
  4 23  1  0  0  0  0
 22 24  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  2  0  0  0  0
 24 25  1  0  0  0  0
 25 29  1  0  0  0  0
  1 30  1  0  0  0  0
 20 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003632-3D
FYIcenter.com

 46 49  0  0  0  0  0  0  0  0999 V2000
   -2.3252   -0.9543   -0.9238 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588   -0.4442   -0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2265    0.8386    0.0648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0820    0.9412    0.7584 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319   -0.2153    0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008   -1.1666    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687   -2.5881    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519   -3.1299    1.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2855   -4.4909    1.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660   -5.0314    2.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3759   -4.0892    3.3518 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960   -6.0125    3.0826 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520   -5.5806    2.0359 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657   -5.3474    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790   -4.8437   -0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0563   -3.4634   -1.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436   -2.9715   -2.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4087   -3.5882   -3.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8446   -4.0988   -3.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299   -4.6789   -5.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165   -5.2392   -5.2876 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005   -4.6993   -5.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315   -5.2086   -7.6251 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6911   -4.6239   -8.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   -4.9636   -7.8924 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1273   -6.8948   -7.5950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1944   -7.3347   -7.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5610   -0.2617    1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195   -2.4863    1.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0757   -6.4142    0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599   -5.5487   -1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6924   -4.0581   -3.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8621   -7.3202   -7.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2488   -6.9388   -9.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0480   -8.5881   -5.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  2  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
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 15 41  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  2  0  0  0  0
 19 20  2  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  2  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 27 28  2  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 45  1  0  0  0  0
 32 33  1  0  0  0  0
 32 46  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
$$$$

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2023-07-29, 774👍, 0💬