Molecule FYI-1006318

A

Molecule Summary:

ID: FYI-1006318
Names:
InChIKey: NDPBMCKQJOZAQX-UHFFFAOYSA-N
SMILES: COc3ccc(S(=O)(=O)Nc2nc(c1cccc(N(=O)=O)c1)cs2)cc3OC

Received at FYIcenter.com on: 2023-12-08

Molecule ID: FYI-1006318 Edit

Molecule Structure InChIKey: NDPBMCKQJOZAQX-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3ccc(S(=O)(=O)Nc2nc(c1cccc(N(=O)=O)c1)cs2)cc3OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1006318
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
   16.5256    5.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3131    6.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1007    5.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8883    6.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6758    5.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6758    4.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4634    3.7225    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7634    2.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1634    2.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2509    4.4225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0385    3.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7596    4.2919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228    3.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304    3.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8610    4.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687    4.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457    3.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.2789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6075    2.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5228    2.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8922    2.3302    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8883    3.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1007    4.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3131    3.7225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5256    4.4225    0.0000 C   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  2  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  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  1  0  0  0  0
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 22 14  1  0  0  0  0
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 24 23  1  0  0  0  0
 24 11  1  0  0  0  0
 25  6  1  0  0  0  0
 26 25  2  0  0  0  0
 26  3  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006318-3D
FYIcenter.com

 43 45  0     0  0  0  0  0  0999 V2000
   -1.1976   -0.2208   -0.1679 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9780    3.3738    0.7320 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0807   -0.0653   -1.6472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5304   -0.8903    0.9322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313   -0.6970   -1.5282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9838   -0.2707    0.9739 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4425   -3.0828   -0.0750 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2909   -3.1573    0.3544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8636    1.4687   -0.0942 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5137    0.9959   -0.1291 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347   -2.5154    0.0844 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.9343   -0.2351    0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8272   -0.1438   -0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646   -0.3378    1.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962   -0.1554   -0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315    1.8318    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6495   -0.2581    0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7116    1.6112    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9680    0.9377   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7337   -0.3493    1.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246    2.9006    0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0400   -0.4495    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1160    1.6711   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2601   -1.1033   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3361    1.0172   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4082   -0.3698   -0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6277   -1.5430    1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6671   -0.4021    2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0797   -0.4273    2.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4028    3.5812    0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1384   -1.0102    0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972    2.7506   -0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2293    1.5879   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3755   -0.8450   -0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9645   -0.8580   -3.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9558    0.9574   -3.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6868   -1.3862    1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1955   -2.1740    1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5435   -2.0396    0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  1  0  0  0  0
  3 27  1  0  0  0  0
  6 17  1  0  0  0  0
  6 28  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 16  1  0  0  0  0
  9 30  1  0  0  0  0
 10 16  2  0  0  0  0
 10 18  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 20  2  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 24  1  0  0  0  0
 22 34  1  0  0  0  0
 23 25  2  0  0  0  0
 23 35  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 36  1  0  0  0  0
 26 37  1  0  0  0  0
 27 38  1  0  0  0  0
 27 39  1  0  0  0  0
 27 40  1  0  0  0  0
 28 41  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-17, 830👍, 0💬