Molecule FYI-1007859

A

Molecule Summary:

ID: FYI-1007859
Names:
InChIKey: XPLKBKYFWDITKJ-UHFFFAOYSA-N
SMILES: O=[N+](O)c4cccc(Nc3nccc(Nc1ccccc1CN2CCOCC2)n3)c4Cl

Received at FYIcenter.com on: 2024-03-19

Molecule ID: FYI-1007859 Edit

Molecule Structure InChIKey: XPLKBKYFWDITKJ-UHFFFAOYSA-N

Molecule Structure SMILES String: O=[N+](O)c4cccc(Nc3nccc(Nc1ccccc1CN2CCOCC2)n3)c4Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1007859
FYIcenter.com

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.8498   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    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
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 N   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
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 Cl  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  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  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
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 17  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 29 24  1  0  0  0  0
 30  8  2  0  0  0  0
 30  4  1  0  0  0  0
 31 30  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007859-3D
FYIcenter.com

 53 56  0  0  0  0  0  0  0  0999 V2000
   -5.4376    1.1732    2.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5752    1.3901    1.1926 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.0809    0.3257    0.4774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1980    2.7464    0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2098    3.7102    0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8885    5.0227    0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5662    5.3618    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5404    4.4079    0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2290    4.8241    0.0771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1845    4.9128    0.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9442    5.4063    0.4484 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930    5.5419    1.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445    5.2170    2.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7494    4.7072    3.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8174    4.2491    4.4335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1764    4.0701    5.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2148    3.0224    6.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559    3.4717    7.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7840    4.1749    7.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1289    4.4503    6.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4447    5.1137    7.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    4.1991    7.7751 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    4.9218    8.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5774    5.2962    7.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9690    4.1415    6.2875 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326    3.4185    5.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8376    3.0657    6.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8612    3.0824    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1893    4.2618    8.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3795    5.8142    8.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2066    2.4929    5.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643    3.9968    5.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3271    2.3385    7.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9777    2.5299    6.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4 30  2  0  0  0  0
  5  6  2  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  2  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 36  1  0  0  0  0
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 10 29  2  0  0  0  0
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 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
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 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
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 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
$$$$

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2024-03-23, 1116👍, 0💬