Molecule FYI-1004790

A

Molecule Summary:

ID: FYI-1004790
Names:
InChIKey: MJQMRGWYPNIERM-HNNXBMFYSA-N
SMILES: C[C@@]3(c2cc(c1cncnc1)c(F)cc2F)CCSC(N)=N3

Received at FYIcenter.com on: 2023-09-25

Molecule ID: FYI-1004790 Edit

Molecule Structure InChIKey: MJQMRGWYPNIERM-HNNXBMFYSA-N

Molecule Structure SMILES String: C[C@@]3(c2cc(c1cncnc1)c(F)cc2F)CCSC(N)=N3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004790
FYIcenter.com

 22 24  0  0  1  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  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
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  2  9  1  1  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 15  1  0  0  0  0
 21 12  1  0  0  0  0
 22 10  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004790-3D
FYIcenter.com

 36 38  0     1  0  0  0  0  0999 V2000
   -3.1825   -1.6239   -1.6445 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3699    2.2250    0.0175 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402    2.4796   -0.9852 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710    0.0131    0.5075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1557   -0.0060   -1.0986 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1640   -1.8826   -0.7332 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9957   -0.1143    0.6768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786   -0.4213    1.0554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0712   -1.9524    0.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797    0.3631    0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2678   -0.1151    2.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9478   -2.3776   -0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875   -0.2201    0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1560    1.6567    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533   -0.4350   -0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783    0.4899   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650    2.3669   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    1.7835   -0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6910   -0.1188   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541   -1.2862   -0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7603    0.4279    0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1250   -1.2524   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9688   -2.4271    1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2360   -2.3720    1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1196   -0.6310    3.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4048    0.9577    2.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3605   -0.4288    3.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9598   -2.1435   -0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0559   -3.4654   -0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530   -1.2131    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2025    3.3737   -0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7132    0.6830   -0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5219   -0.3646   -1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1871   -1.8001   -1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652    1.3423    1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1069   -1.7096   -0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  2  0  0  0  0
  5 15  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 20  2  0  0  0  0
  6 22  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  2  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
$$$$

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2023-10-11, 853👍, 0💬