Molecule FYI-1004535

A

Molecule Summary:

ID: FYI-1004535
Names:
InChIKey: QLEOWXXPYSTLFW-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c1ccccc1CNC(=O)c2cc(F)cc3[nH]cnc23

Received at FYIcenter.com on: 2023-09-13

Molecule ID: FYI-1004535 Edit

Molecule Structure InChIKey: QLEOWXXPYSTLFW-UHFFFAOYSA-N

Molecule Structure SMILES String: NS(=O)(=O)c1ccccc1CNC(=O)c2cc(F)cc3[nH]cnc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1004535
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.2165    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2165    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2165    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8165    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6165    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.4674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7918    6.9999    0.0000 F   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  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13  8  1  0  0  0  0
 14  7  2  0  0  0  0
 15  4  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18  3  1  0  0  0  0
 19  2  2  0  0  0  0
 20  2  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 13 23  1  0  0  0  0
 12 21  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004535-3D
FYIcenter.com

 37 39  0  0  0  0  0  0  0  0999 V2000
    1.3521    0.2683   -0.8010 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2857    0.0792    0.8558 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0811    0.7265    1.2960 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393   -1.3051    1.1006 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6613    1.0853    1.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5650    2.4591    1.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5160    3.3614    1.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5583    2.9045    2.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719    1.5415    2.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378    0.5963    2.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9738   -0.8536    2.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3106   -1.6568    1.3855 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3171   -2.5952    1.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0669   -2.7631    2.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4686   -3.4665    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6222   -4.2545    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7547   -5.1525   -0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9197   -5.7859   -1.1699 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7050   -5.4198   -1.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5953   -4.5826   -1.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3861   -4.5265   -2.3707 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9524   -3.2359   -2.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4471   -2.7060   -1.1292 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5102   -3.5427   -0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4691    0.6653   -1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5966   -0.6267   -1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383    2.8272    0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4327    4.4167    1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2893    3.6058    2.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5046    1.2175    3.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000   -1.2843    3.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7896   -0.9245    3.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -1.7551    0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519   -4.1451    0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7957   -6.1523   -2.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500   -5.3091   -2.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2869   -2.7707   -2.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  2  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  2  0  0  0  0
 16 17  2  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-16, 1682👍, 0💬