Molecule FYI-1002977

A

Molecule Summary:

ID: FYI-1002977
Names:
InChIKey: DIHXZROBWMEZEQ-UHFFFAOYSA-N
SMILES: c1ccc2c(c1)CCOC25CCN(Cc4cn3cccnc3n4)CC5

Received at FYIcenter.com on: 2023-05-03

Molecule ID: FYI-1002977 Edit

Molecule Structure InChIKey: DIHXZROBWMEZEQ-UHFFFAOYSA-N

Molecule Structure SMILES String: c1ccc2c(c1)CCOC25CCN(Cc4cn3cccnc3n4)CC5

Download SDF Download SVG Structure in 2D SDF:

FYI-1002977
FYIcenter.com

 25 29  0  0  0  0  0  0  0  0999 V2000
   12.8028    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    4.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.0290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.6041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695    2.1077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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
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  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
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 11 10  1  0  0  0  0
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 14 13  1  0  0  0  0
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 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 22 17  1  0  0  0  0
 23 22  2  0  0  0  0
 23 15  1  0  0  0  0
 24 13  1  0  0  0  0
 25 24  1  0  0  0  0
 25 10  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002977-3D
FYIcenter.com

 47 51  0     0  0  0  0  0  0999 V2000
    2.6662   -1.7168    0.5830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -0.9537   -0.6899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2725    0.1537   -1.0620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7558   -0.2681    0.5430 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1331    1.6925   -0.7711 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439   -0.4356   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468   -0.6592   -1.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1577    0.0942    0.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5895   -1.5360   -1.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0827   -0.8015    0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5249    0.5376    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7989    0.0984    0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -2.2197    0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0048   -1.3256    0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6996   -1.7687   -0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3770    1.8790   -0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8745    0.9974    0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9300   -0.9941   -0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4559    2.7640   -0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7031    2.3246    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8312   -1.2765    0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3799    0.5874   -0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8827   -0.0568    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6543    1.0097    1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1862    1.8737   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1148   -1.7778    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0022   -1.6793    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9201   -1.3591    1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5490    1.2548    1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8200    2.7539   -0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 18  1  0  0  0  0
  3 22  2  0  0  0  0
  4 21  1  0  0  0  0
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  4 23  1  0  0  0  0
  5 22  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
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  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
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  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
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 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
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 23 24  2  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-31, 2605👍, 0💬