Molecule FYI-1010745

A

Molecule Summary:

ID: FYI-1010745
Names:
InChIKey: UWPFUBNCDABUEE-ZHACJKMWSA-N
SMILES: CC(F)(F)c3ncc(C(=O)NC(/C=C/S(C)(=O)=O)C1CC1)c(Oc2ccccc2)n3

Received at FYIcenter.com on: 2024-07-11

Molecule ID: FYI-1010745 Edit

Molecule Structure InChIKey: UWPFUBNCDABUEE-ZHACJKMWSA-N

Molecule Structure SMILES String: CC(F)(F)c3ncc(C(=O)NC(/C=C/S(C)(=O)=O)C1CC1)c(Oc2ccccc2)n3

Download SDF Download SVG Structure in 2D SDF:

FYI-1010745
FYIcenter.com

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.7489    4.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5363    4.9169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5363    6.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7489    7.0168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9612    6.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9612    4.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7058    2.8175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985    2.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0839    0.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5087    0.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1816    4.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4824    4.7483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2254    2.8314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8068    4.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5768    2.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6415    1.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3262    1.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9663    5.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1064    4.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2688    5.0468    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.2424    6.0528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4757    4.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8585    6.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2422    6.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575    8.2462    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2052    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117    7.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  8  9  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010745-3D
FYIcenter.com

 51 53  0  0  1  0  0  0  0  0999 V2000
    0.9643    0.0735    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4803   -0.0346    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8826    0.0520   -1.2108 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9752    1.0962    0.6905 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9563   -1.3234    0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772   -1.2489    1.8302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2902   -2.4121    2.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9926   -3.6620    1.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7660   -4.8585    2.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8398   -5.8336    1.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4659   -4.7739    3.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319   -5.7761    3.8170 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7915   -5.1385    3.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1514   -3.8533    3.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7745   -3.3426    4.2098 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6320   -3.5787    2.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7340   -1.9152    4.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3601   -4.2445    5.1834 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8673   -6.4868    5.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4891   -5.7488    6.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6393   -6.7132    6.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0450   -3.6465    0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5199   -4.8370    0.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   -4.7944   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9399   -5.4746   -1.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532   -5.4364   -1.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3675   -4.7303   -1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969   -4.0822   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1866   -4.1353    0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582   -2.4967    0.2386 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6531    1.0154   -0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5808    0.0654    1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927   -0.7398   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0056   -2.2650    3.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1987   -4.1028    4.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5484   -6.5225    3.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5552   -5.8510    4.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4719   -3.0765    3.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1716   -2.9558    1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5939   -4.6335    2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6720   -3.2744    2.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1992   -7.2851    4.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5758   -6.0469    6.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7259   -4.6964    6.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5024   -7.6589    6.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6282   -6.2917    6.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235   -6.0183   -1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5699   -5.9559   -2.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3646   -4.6895   -1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8823   -3.5301    0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3738   -3.6268    1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  2  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 22 30  1  0  0  0  0
 23 24  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 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 48  1  0  0  0  0
 27 28  2  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-07-25, 1337👍, 0💬