Molecule FYI-1002715

A

Molecule Summary:

ID: FYI-1002715
Names:
InChIKey: HYCVHVOZJGSFTR-NSHDSACASA-N
SMILES: NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1N[C@H]3CCc2ccccc23

Received at FYIcenter.com on: 2023-04-19

Molecule ID: FYI-1002715 Edit

Molecule Structure InChIKey: HYCVHVOZJGSFTR-NSHDSACASA-N

Molecule Structure SMILES String: NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1N[C@H]3CCc2ccccc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1002715
FYIcenter.com

 27 29  0  0  1  0  0  0  0  0999 V2000
    9.6995    5.4553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    7.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    4.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.9553    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.3553    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    8.9553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.1553    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709    4.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3340    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014    1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8381    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2076    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6402    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7035    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
 17  5  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  6  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 27 19  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002715-3D
FYIcenter.com

 44 46  0     1  0  0  0  0  0999 V2000
   -0.4860    3.0612    0.2711 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9072   -1.3536   -0.8337 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9373   -1.6864   -0.9800 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380    3.3885    0.4128 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300    1.5144   -0.0544 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7251    2.4078    0.6624 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124    4.0645    1.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7867   -3.3552    0.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0025    0.1803   -0.5167 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6775    3.7240   -1.2909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5126   -1.1450   -0.2609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3073   -1.5389    1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5569   -1.0713    1.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0079   -1.1652   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5980   -1.1321    0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7857   -1.1869   -1.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3341    0.5261   -0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9746   -1.1108    1.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109    1.8214   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1750   -1.1779   -1.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7651   -1.1393   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085   -0.4424   -0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621    2.1479    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6598   -0.1160   -0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366    1.1793   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4996   -2.6052    0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4511   -3.7892    0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231   -1.9014   -0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3890   -1.1599    1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2571   -2.6358    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4410   -0.0426    2.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7810   -1.7362    2.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6778    0.9331   -0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3324   -1.2080   -2.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8068   -1.1958   -2.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8481   -1.1270   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019    4.6652   -1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5573    3.5328   -1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -2.1304    1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4754   -2.9629    0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3970   -4.2876   -0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1952   -4.5186    1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3537   -4.1440    0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 10  1  0  0  0  0
  1 19  1  0  0  0  0
  2 24  1  0  0  0  0
  2 26  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 25  1  0  0  0  0
  8 27  1  0  0  0  0
  8 44  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 33  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 18  2  0  0  0  0
 16 20  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  2  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 1770👍, 0💬