Molecule FYI-1002744

A

Molecule Summary:

ID: FYI-1002744
Names:
InChIKey: NQUNHUFSFGARPB-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c2c(F)c1c(F)c(F)c(SCCO)c(F)c1c(F)c2SCCO

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

Molecule ID: FYI-1002744 Edit

Molecule Structure InChIKey: NQUNHUFSFGARPB-UHFFFAOYSA-N

Molecule Structure SMILES String: NS(=O)(=O)c2c(F)c1c(F)c(F)c(SCCO)c(F)c1c(F)c2SCCO

Download SDF Download SVG Structure in 2D SDF:

FYI-1002744
FYIcenter.com

 27 28  0  0  0  0  0  0  0  0999 V2000
   10.9119    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    2.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 O   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  9  1  0  0  0  0
 11  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  2  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 20  8  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
 23  5  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002744-3D
FYIcenter.com

 39 40  0  0  0  0  0  0  0  0999 V2000
    4.2612    1.1677    0.3305 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482    0.3188   -0.0304 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4950   -0.3539    1.1955 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9628    1.2738   -0.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3306   -0.8419   -1.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9350   -0.2897   -2.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2240    1.0216   -2.4290 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2554   -1.0649   -3.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8186   -0.5049   -4.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0867    0.8088   -4.7460 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1024   -1.2828   -5.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6309   -0.6772   -6.8929 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -2.6560   -5.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3179   -3.5674   -7.3034 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0933   -4.9290   -7.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2991   -5.7151   -8.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5992   -6.2970   -8.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3051   -3.2193   -4.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0766   -4.5395   -4.6184 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9996   -2.4466   -3.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -2.9951   -2.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1962   -4.3179   -2.3154 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0804   -2.2174   -1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1822   -3.0589    0.0846 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364   -3.8760    1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3575   -2.9190    1.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5540   -2.2517    2.8420 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0286    2.1639    0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0175    1.0300   -0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0792   -4.5190   -7.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2479   -5.6052   -6.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1587   -5.0887   -9.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738   -6.5338   -8.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2353   -5.5629   -8.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1851   -4.4273    0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0484   -4.6051    1.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8932   -2.1770    1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1094   -3.4901    2.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555   -1.6428    2.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  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 23  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 35  1  0  0  0  0
 25 36  1  0  0  0  0
 26 27  1  0  0  0  0
 26 37  1  0  0  0  0
 26 38  1  0  0  0  0
 27 39  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 2460👍, 0💬