Molecule FYI-1002724

A

Molecule Summary:

ID: FYI-1002724
Names:
InChIKey: UWOQHCIIGQUSLR-UHFFFAOYSA-N
SMILES: COc1cccc(OC)c1CNc2c(F)c(S(N)(=O)=O)c(F)c(F)c2S(=O)(=O)CCO

Received at FYIcenter.com on: 2023-04-19

Molecule ID: FYI-1002724 Edit

Molecule Structure InChIKey: UWOQHCIIGQUSLR-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1cccc(OC)c1CNc2c(F)c(S(N)(=O)=O)c(F)c(F)c2S(=O)(=O)CCO

Download SDF Download SVG Structure in 2D SDF:

FYI-1002724
FYIcenter.com

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   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    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 N   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
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    9.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    9.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   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
    8.4871    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    6.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    4.3876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  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  1  0  0  0  0
 10  7  2  0  0  0  0
 10  3  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 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  2  0  0  0  0
 21 13  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  2  0  0  0  0
 25 22  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 16  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  2  0  0  0  0
 31 28  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002724-3D
FYIcenter.com

 50 51  0     0  0  0  0  0  0999 V2000
    0.0808   -2.4983   -0.7770 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4302    1.9209    0.2677 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5505    2.3735   -0.2453 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514   -2.9163   -0.2638 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8373   -1.0216    0.1887 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277   -1.9222   -1.5226 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7780   -3.6643   -1.2958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7040   -3.5505    0.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8820    1.9079   -2.1196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820    0.6692    2.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7284    1.3724   -0.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9799    3.1716   -0.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3884    0.4950   -0.7072 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3489    2.0603    1.9684 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736   -1.2485   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201    0.1009   -0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5321   -2.8986    0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8906    1.0755   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149    0.7006   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -1.6233   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0370    1.5652    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685   -0.6487   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4997    1.2956    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5921   -3.9815    0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3584    1.4822   -0.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0059    0.8584    1.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7234    1.2313   -0.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9397    2.9185    2.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2925    0.5982    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5667    2.8483   -2.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3016    1.1196   -3.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9859    0.1253    4.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2313   -0.7734    3.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4970    0.9551    4.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
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  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  2 12  2  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 18  1  0  0  0  0
  4 20  1  0  0  0  0
  5 22  1  0  0  0  0
  8 24  1  0  0  0  0
  8 44  1  0  0  0  0
  9 25  1  0  0  0  0
  9 30  1  0  0  0  0
 10 26  1  0  0  0  0
 10 31  1  0  0  0  0
 13 16  1  0  0  0  0
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 13 34  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
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 17 24  1  0  0  0  0
 17 32  1  0  0  0  0
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 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 27  1  0  0  0  0
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 30 47  1  0  0  0  0
 31 48  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 1358👍, 0💬