Molecule FYI-1004769

A

Molecule Summary:

ID: FYI-1004769
Names:
InChIKey: ADEBPBSSDYVVLD-UHFFFAOYSA-N
SMILES: COc4cc3CC(CC2CCN(Cc1ccccc1)CC2)C(=O)c3cc4OC

Received at FYIcenter.com on: 2023-09-23

Molecule ID: FYI-1004769 Edit

Molecule Structure InChIKey: ADEBPBSSDYVVLD-UHFFFAOYSA-N

Molecule Structure SMILES String: COc4cc3CC(CC2CCN(Cc1ccccc1)CC2)C(=O)c3cc4OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1004769
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
   13.6903    3.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9903    4.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5903    4.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8903    3.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    3.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7903    4.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    5.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8903    5.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    6.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    4.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3805    3.9708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5903    2.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9903    2.1917    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
  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  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
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 19 14  1  0  0  0  0
 20 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 26 21  1  0  0  0  0
 27  4  1  0  0  0  0
 28 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004769-3D
FYIcenter.com

 57 60  0     1  0  0  0  0  0999 V2000
    2.2815   -2.1288    1.9543 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3453    1.8191   -1.0693 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0636   -0.1212    0.7814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9852   -0.7888   -0.9485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653   -0.9860   -0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794   -1.6134   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453   -0.5699    0.5272 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9203   -2.0426   -1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2186   -1.4382   -2.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2049    0.2806   -0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075    0.4743   -0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700   -1.2024    1.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0843    0.4442   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659   -0.5208    0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2467   -0.2616   -1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0475    1.2382   -0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7824   -0.7390    1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0955    0.3384   -0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3885    1.0429   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7529    0.0609    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0048   -0.4623    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7912    0.0937    1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7433    2.2397    0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6825    3.0370   -0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.0578    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7692   -0.2505   -1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127   -2.3808    0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573   -2.1382   -0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5239   -0.0630    1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558   -2.4867   -2.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7303    0.7160    0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081    0.2187   -1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7669    1.9939   -1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0522   -1.4997    1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1135   -1.5160    0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2589    2.3202   -0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5052   -0.5252    1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6441    3.2924    1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2732    1.8777    2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    3.5375   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3697   -2.0591    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8232   -0.7523   -1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 20  1  0  0  0  0
  2 27  1  0  0  0  0
  3 21  1  0  0  0  0
  3 28  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
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 11 39  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
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 17 20  1  0  0  0  0
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 18 46  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 22 24  1  0  0  0  0
 22 47  1  0  0  0  0
 23 25  2  0  0  0  0
 23 48  1  0  0  0  0
 24 26  2  0  0  0  0
 24 49  1  0  0  0  0
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 25 50  1  0  0  0  0
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 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
M  END
$$$$

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2023-10-05, 2538👍, 0💬