Molecule FYI-1002459

A

Molecule Summary:

ID: FYI-1002459
Names:
InChIKey: WBYUMEJYXUNQBF-UHFFFAOYSA-N
SMILES: COc4ccc(O)c(C(=O)c3cnc(Nc2nc(C)c1cc(C)c(C)cc1n2)nc3)c4

Received at FYIcenter.com on: 2023-03-30

Molecule ID: FYI-1002459 Edit

Molecule Structure InChIKey: WBYUMEJYXUNQBF-UHFFFAOYSA-N

Molecule Structure SMILES String: COc4ccc(O)c(C(=O)c3cnc(Nc2nc(C)c1cc(C)c(C)cc1n2)nc3)c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002459
FYIcenter.com

 31 34  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   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
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    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1243    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   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  1  1  0  0  0  0
  3  2  1  0  0  0  0
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  5  4  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
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 11  9  1  0  0  0  0
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 13 12  1  0  0  0  0
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 17 16  2  0  0  0  0
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 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
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 25 24  1  0  0  0  0
 26 24  2  0  0  0  0
 27 26  1  0  0  0  0
 27 20  1  0  0  0  0
 28 27  2  0  0  0  0
 28 16  1  0  0  0  0
 29 14  1  0  0  0  0
 30 29  2  0  0  0  0
 30 11  1  0  0  0  0
 31  8  2  0  0  0  0
 31  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002459-3D
FYIcenter.com

 52 55  0  0  0  0  0  0  0  0999 V2000
    6.0073   -3.3594   -2.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6406   -2.0479   -1.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6596   -1.1844   -1.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0164   -1.4840   -1.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9781   -0.5494   -1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5878    0.6880   -0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5565    1.5453   -0.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2322    1.0330   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7739    2.3588    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6726    2.4538    0.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5603    3.5958   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5428    4.6428    0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1486    5.8364    0.5181 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7743    5.9716   -0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3079    7.1973   -0.9760 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2910    7.5375   -1.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8465    8.6866   -1.4972 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0678    8.9034   -1.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5956   10.3074   -1.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7191    7.9862   -2.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0775    8.0047   -2.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3862    8.4068   -4.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7798    9.8358   -4.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8802    7.5812   -5.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6766    7.6416   -6.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6729    6.8674   -4.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9601    7.1332   -3.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7329    6.8273   -2.9829 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8859    4.9884   -1.5588 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0278   -0.8148   -1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4768    6.9566   -2.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9374   10.4933   -4.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0411   10.0550   -5.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6202   10.0943   -3.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6826    6.7334   -7.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7368    7.8027   -6.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4039    8.5130   -7.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2005    6.2018   -5.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4148    3.0790   -2.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100    0.3163   -0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 31  2  0  0  0  0
  4  5  2  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
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  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 12  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
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 24 25  1  0  0  0  0
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 26 50  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-05, 1515👍, 0💬