Molecule FYI-1002373

A

Molecule Summary:

ID: FYI-1002373
Names:
InChIKey: LPBWULOZRKFWGG-UHFFFAOYSA-N
SMILES: CS(=O)(=Nc2cc(=O)c1ccccc1c2=O)c3ccccc3F

Received at FYIcenter.com on: 2023-03-09

Molecule ID: FYI-1002373 Edit

Molecule Structure InChIKey: LPBWULOZRKFWGG-UHFFFAOYSA-N

Molecule Structure SMILES String: CS(=O)(=Nc2cc(=O)c1ccccc1c2=O)c3ccccc3F

Download SDF Download SVG Structure in 2D SDF:

FYI-1002373
FYIcenter.com

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.9745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.3745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3885    1.3263    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7148    0.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9403    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8367    2.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2094    2.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6576    4.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331    5.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    5.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9122    3.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1339    1.8763    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  4  7  2  0  0  0  0
  3 11  2  0  0  0  0
  6 12  2  0  0  0  0
  1 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 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
 18 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002373-3D
FYIcenter.com

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.0191    0.1304    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7726   -0.1059    0.0114 S   0  0  3  0  0  0  0  0  0  0  0  0
    3.2058   -1.0552    1.0217 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0927   -0.2318   -1.4973 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8084   -1.4215   -2.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0598   -1.3408   -3.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938   -2.4473   -4.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167   -2.2856   -5.7217 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3968   -3.7471   -3.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535   -4.8636   -4.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968   -6.1001   -4.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6837   -6.2256   -2.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8086   -5.1110   -2.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1593   -3.8679   -2.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181   -2.6888   -1.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7353   -2.7799   -0.5865 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477    1.4524    0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3220    1.4874    1.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    2.7072    2.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4915    3.8873    1.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6134    3.8487    0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875    2.6309   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2176    2.6362   -1.1207 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5033   -0.8174    0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6561    0.8577   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8274    0.4778    1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4537   -0.4328   -4.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170   -4.7754   -5.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   -6.9679   -4.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122   -7.1883   -2.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297   -5.2117   -0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5991    0.5736    2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5149    2.7338    2.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035    4.8361    1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3340    4.7642   -0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2 17  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
$$$$

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2023-04-04, 409👍, 0💬