Molecule FYI-1002940

A

Molecule Summary:

ID: FYI-1002940
Names:
InChIKey: BILLGCGIOJAUHJ-UHFFFAOYSA-N
SMILES: CS(=O)(=Nc1c(C(F)(F)F)c(=O)ccc1=O)c2ccc(F)cc2

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

Molecule ID: FYI-1002940 Edit

Molecule Structure InChIKey: BILLGCGIOJAUHJ-UHFFFAOYSA-N

Molecule Structure SMILES String: CS(=O)(=Nc1c(C(F)(F)F)c(=O)ccc1=O)c2ccc(F)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002940
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
    8.9336    0.4646    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  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
 20 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002940-3D
FYIcenter.com

 32 33  0  0  0  0  0  0  0  0999 V2000
    1.0284    0.4523    0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6906    0.0653   -0.0460 S   0  0  3  0  0  0  0  0  0  0  0  0
    3.1351   -1.1164    0.6696 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8192    0.2324   -1.5843 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7940   -0.9073   -2.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4211   -0.8006   -3.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958    0.4404   -4.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7411    0.3543   -5.3061 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2115    1.4657   -4.2652 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0469    0.8676   -3.2360 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4743   -1.9508   -4.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9896   -1.9139   -5.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877   -3.2280   -4.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202   -3.3388   -3.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0347   -2.1704   -2.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2267   -2.2476   -1.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185    1.4200    0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0461    1.2996    2.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    2.2889    2.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2337    3.3816    1.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0423    4.3116    2.3178 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7954    3.5170    0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802    2.5328   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3693   -0.3768    0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005    1.3650   -0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150    0.5917    1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0018   -4.0710   -4.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7521   -4.2640   -2.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7738    0.4321    2.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2155    2.2055    3.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1088    4.3771   -0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    2.6322   -1.1190 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 23  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  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 32  1  0  0  0  0
M  END
$$$$

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2023-05-09, 1472👍, 0💬