Molecule FYI-1002941

A

Molecule Summary:

ID: FYI-1002941
Names:
InChIKey: QNOYEQFIQLMSPD-UHFFFAOYSA-N
SMILES: CS(=O)(=Nc1c(C(F)(F)F)c(=O)ccc1=O)c2ccccc2Cl

Received at FYIcenter.com on: 2023-04-29

Molecule ID: FYI-1002941 Edit

Molecule Structure InChIKey: QNOYEQFIQLMSPD-UHFFFAOYSA-N

Molecule Structure SMILES String: CS(=O)(=Nc1c(C(F)(F)F)c(=O)ccc1=O)c2ccccc2Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1002941
FYIcenter.com

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.1837    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    5.2713    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    7.6962    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2837    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132    2.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9614    1.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2295    0.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6095    0.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3413    2.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0173    2.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7492    4.1223    0.0000 Cl  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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  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
 22 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002941-3D
FYIcenter.com

 32 33  0  0  0  0  0  0  0  0999 V2000
    0.9924    0.3477   -0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749    0.0530    0.0919 S   0  0  3  0  0  0  0  0  0  0  0  0
    3.0063    1.0814    1.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9354   -1.4502    0.3545 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7925   -2.0714    1.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4454   -3.2235    1.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2724   -3.9046    0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8628   -5.0626    1.2572 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377   -4.2554   -0.2377 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2983   -3.1260    0.4132 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818   -3.8760    3.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9578   -4.9176    3.4858 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5928   -3.2355    4.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9077   -2.1173    4.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986   -1.4867    2.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162   -0.5608    2.5388 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6168    0.4698   -1.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    1.5803   -1.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2748    1.9383   -2.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2248    1.1895   -3.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3600    0.0977   -3.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5462   -0.2682   -2.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.6141   -2.8247 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3368    0.3061    0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711   -0.3941   -1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350    1.3498   -0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5876   -3.7311    5.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046   -1.6491    4.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5400    2.1776   -0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9416    2.7944   -2.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8591    1.4523   -4.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3286   -0.4747   -4.5712 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 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  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 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
$$$$

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2023-05-09, 2072👍, 0💬