Molecule FYI-1009313

A

Molecule Summary:

ID: FYI-1009313
Names:
InChIKey: VTGXCQVBAHHGLK-UHFFFAOYSA-N
SMILES: NC(=S)Nc2ccc(c1ccc(C(F)(F)F)cc1)cc2

Received at FYIcenter.com on: 2024-05-08

Molecule ID: FYI-1009313 Edit

Molecule Structure InChIKey: VTGXCQVBAHHGLK-UHFFFAOYSA-N

Molecule Structure SMILES String: NC(=S)Nc2ccc(c1ccc(C(F)(F)F)cc1)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1009313
FYIcenter.com

 20 21  0  0  0  0  0  0  0  0999 V2000
   12.1244    6.1124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.1124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    2.4248    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009313-3D
FYIcenter.com

 31 32  0     0  0  0  0  0  0999 V2000
   -7.2800   -0.1309    0.6317 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7459    1.0022    0.1708 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5926   -1.0001    0.9900 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5869   -0.7066   -1.1646 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7800    0.5725    0.0361 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5560   -1.4950   -0.8233 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353    0.1383    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074    0.2495    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6233    1.2779    0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380   -1.1088   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6168   -0.0765    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2181    1.4177   -0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3874   -0.8114    0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0140    1.1706    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287   -1.2162   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3890    0.4646    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6088    1.5254   -0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782   -0.7038    0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1037   -0.1918    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7802   -0.3777   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1989    2.2648    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661   -2.0188   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6536    2.2573   -0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9554   -1.7263    0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6113    2.0684    0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2899   -2.1910   -0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0735    2.4380   -0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3619   -1.5347    0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1206    1.5237    0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2749   -2.2014   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6767   -1.6574   -1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  1  0  0  0  0
  5 16  1  0  0  0  0
  5 20  1  0  0  0  0
  5 29  1  0  0  0  0
  6 20  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 15  2  0  0  0  0
 10 22  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 18  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-05-15, 214👍, 0💬