Molecule FYI-1004795

A

Molecule Summary:

ID: FYI-1004795
Names:
InChIKey: BQFHTVUWPJXLOW-VQTJNVASSA-N
SMILES: Cc1cc(C#N)cnc1C(=O)Nc3ccc(F)c([C@]2(C)CO[C@@](C)(C(F)(F)F)C(N)=N2)c3

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

Molecule ID: FYI-1004795 Edit

Molecule Structure InChIKey: BQFHTVUWPJXLOW-VQTJNVASSA-N

Molecule Structure SMILES String: Cc1cc(C#N)cnc1C(=O)Nc3ccc(F)c([C@]2(C)CO[C@@](C)(C(F)(F)F)C(N)=N2)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004795
FYIcenter.com

 32 34  0  0  1  0  0  0  0  0999 V2000
   12.1244   11.7124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120   11.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   10.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4248    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  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
  8  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
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 18 13  1  0  0  0  0
 19 17  1  0  0  0  0
 19 20  1  6  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
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 25 19  1  0  0  0  0
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 27 23  1  0  0  0  0
 23 28  1  6  0  0  0
 29 28  1  0  0  0  0
 30 28  1  0  0  0  0
 31 28  1  0  0  0  0
 32 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004795-3D
FYIcenter.com

 51 53  0     1  0  0  0  0  0999 V2000
   -4.4614   -3.5856    0.3757 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1029   -2.2913    2.0127 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7187   -1.8488   -0.0345 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279    3.5097    0.0970 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7648   -0.1549    1.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1343    2.4975    0.8027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9276   -0.4091   -1.6593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7398   -2.7168   -1.4874 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6565    0.9396   -0.1553 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2734    0.1017   -1.1759 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0321   -2.8984   -0.8693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    0.9016   -1.0542 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.2879    0.7079    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9562    1.6014   -0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0258   -1.4857   -0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8027    1.7614   -2.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7247   -2.3209    0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3373   -1.9887    1.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220    0.9547   -0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462    2.8803    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222    1.5867   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020    3.5124    0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3322    2.8656    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7772    0.0262    1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8243   -0.8555    0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4137    0.3580    2.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173   -0.1503    3.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4600   -1.0325   -2.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
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  3 18  1  0  0  0  0
  4 21  1  0  0  0  0
  5 13  1  0  0  0  0
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 11 32  3  0  0  0  0
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 29 50  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 51  1  0  0  0  0
M  END
$$$$

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2023-10-12, 482👍, 0💬