Molecule FYI-1011018

A

Molecule Summary:

ID: FYI-1011018
Names:
InChIKey: PMQLGROISFWUOX-UHFFFAOYSA-N
SMILES: COc3ccc(C(=O)NN=c1c(=O)[nH]c2ccc(OC)cc12)cc3

Received at FYIcenter.com on: 2024-07-24

Molecule ID: FYI-1011018 Edit

Molecule Structure InChIKey: PMQLGROISFWUOX-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3ccc(C(=O)NN=c1c(=O)[nH]c2ccc(OC)cc12)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1011018
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
    9.7660    4.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   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
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5930    1.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0029    1.8166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    3.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0722    3.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5048    4.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5681    5.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0007    7.0235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0639    8.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1987    5.4009    0.0000 C   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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
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  9  8  2  0  0  0  0
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 14  7  2  0  0  0  0
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 18  1  1  0  0  0  0
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 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 21  1  0  0  0  0
 24  1  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1011018-3D
FYIcenter.com

 39 41  0     0  0  0  0  0  0999 V2000
   -1.4832    3.6030   -0.2328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8159   -3.0722    0.4398 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9992    0.8375   -0.0563 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8120   -2.6109   -1.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1815   -1.9306    0.5760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5971   -0.9114    0.0504 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0635   -1.3424    0.6068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094    0.0895    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3018   -1.2104    0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9587    0.2086   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6548    1.2345    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6366   -1.8726    0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5024    1.5592   -0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2078    2.4370   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6453    2.5933   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -1.0697   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9997   -1.7540   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -0.9613   -1.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7637   -0.5368    0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7918    0.2121   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -0.3205   -1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009    0.1039    1.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020    3.3554   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3937    1.3590    1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0233    3.5947   -0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998   -0.6476    1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1912   -0.6246    1.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572   -0.2383   -2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2893    0.4895    1.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4061    4.3234   -0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    2.7296   -0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1231    2.9800    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3767    1.8227    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7125    2.1459    1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5138    0.5629    1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 23  1  0  0  0  0
  2 12  2  0  0  0  0
  3 20  1  0  0  0  0
  3 24  1  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 27  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  2  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
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 15 28  1  0  0  0  0
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 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 30  1  0  0  0  0
 19 22  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
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 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
$$$$

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2024-08-06, 995👍, 0💬