Molecule FYI-1002689

A

Molecule Summary:

ID: FYI-1002689
Names:
InChIKey: FHPQLXVYKBIQJC-UHFFFAOYSA-N
SMILES: NS(=O)=O.NS(=O)(=O)c2c(F)c(F)c(S(=O)(=O)CCO)c(NCc1ccccc1)c2F

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

Molecule ID: FYI-1002689 Edit

Molecule Structure InChIKey: FHPQLXVYKBIQJC-UHFFFAOYSA-N

Molecule Structure SMILES String: NS(=O)=O.NS(=O)(=O)c2c(F)c(F)c(S(=O)(=O)CCO)c(NCc1ccccc1)c2F

Download SDF Download SVG Structure in 2D SDF:

FYI-1002689
FYIcenter.com

 31 31  0  0  0  0  0  0  0  0999 V2000
   19.5359   12.5160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3235   13.2160    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.0235   14.4284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6235   12.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    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
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1076    6.1550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1746    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8746    9.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 N   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
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
  7 13  1  0  0  0  0
  6 14  1  0  0  0  0
  5 15  1  0  0  0  0
  9 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  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
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 18 19  1  0  0  0  0
 13 24  2  0  0  0  0
 13 25  2  0  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 11 29  2  0  0  0  0
 11 30  2  0  0  0  0
 11 31  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002689-3D
FYIcenter.com

 49 49  0  0  0  0  0  0  0  0999 V2000
    2.6773   -1.0418   -1.9563 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2929   -1.0593   -1.4955 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5744    0.2813   -1.0396 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4380   -2.1865   -0.6038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306    0.7717    2.2056 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7678    0.4732    1.2296 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    0.2224   -0.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    1.5817    1.4640 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   -1.0031    1.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678   -0.9112    2.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7377    0.2672    3.4186 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9081   -2.0622    3.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7601   -1.9318    4.4751 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5401   -3.3246    2.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1947   -4.6913    3.9154 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098   -5.9195    3.4158 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6348   -4.5360    3.9456 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5557   -4.4269    5.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0462   -5.4807    6.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4872   -5.2304    7.8241 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592   -3.4655    1.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629   -4.7114    1.3550 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270   -5.1380    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6285   -5.5470   -0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659   -6.8521   -1.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3759   -7.2359   -2.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -6.3174   -3.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493   -5.0165   -3.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5285   -4.6376   -1.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0771   -2.2626    1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962   -2.3278    0.3839 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846   -0.1040   -1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464   -1.6813   -1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0424   -1.2913   -2.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084    0.8003    1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865    1.6548    2.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626   -4.4299    5.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674   -3.4429    5.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1373   -5.4835    6.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7307   -6.4817    6.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9453   -4.4622    8.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0400   -5.4578    1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164   -4.4036    0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7880   -6.0154    1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485   -7.5895   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6941   -8.2545   -2.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020   -6.6164   -4.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7585   -4.2972   -4.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738   -3.6283   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
 27 28  2  0  0  0  0
 27 47  1  0  0  0  0
 28 29  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 661👍, 0💬