Molecule FYI-1007875

A

Molecule Summary:

ID: FYI-1007875
Names:
InChIKey: BRUBZMAWRCADFJ-UHFFFAOYSA-N
SMILES: Clc4cccc(Nc3nccc(Nc2ccc(CN1CCOCC1)cc2)n3)c4

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

Molecule ID: FYI-1007875 Edit

Molecule Structure InChIKey: BRUBZMAWRCADFJ-UHFFFAOYSA-N

Molecule Structure SMILES String: Clc4cccc(Nc3nccc(Nc2ccc(CN1CCOCC1)cc2)n3)c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1007875
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
    6.0623    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.9000    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
    2.4249    6.3000    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
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    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
    1.2125    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    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  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
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 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 16  1  0  0  0  0
 22 19  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
 28 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007875-3D
FYIcenter.com

 50 53  0  0  0  0  0  0  0  0999 V2000
    7.3219  -11.6306    3.2490 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5484  -10.2358    2.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4880  -10.3894    1.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8595   -9.2612    1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2792   -7.9889    1.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3188   -7.8254    2.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7593   -6.5562    2.9338 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9596   -5.4131    3.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6616   -5.5403    3.3849 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9374   -4.4186    3.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4651   -3.1737    3.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8121   -3.1215    2.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3867   -1.8491    2.7001 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7693   -1.5543    2.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3326   -0.7153    1.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7138   -0.4693    1.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5631   -1.0307    2.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0690   -0.9590    2.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8197    0.1517    3.1230 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7886    0.3052    4.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6997    1.2593    5.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7331    2.5252    4.4220 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6137    2.3590    3.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7155    1.4466    2.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9837   -1.7963    3.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6062   -2.0516    3.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5659   -4.2369    2.8725 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9783   -8.9647    2.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1471  -11.3794    1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0363   -9.3665    0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7725   -7.1207    1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6350   -6.2646    2.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963   -4.5585    3.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8573   -2.2822    3.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3007   -1.0219    1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4884   -1.8918    2.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7591    0.7331    4.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7324   -0.6633    5.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8795    1.4613    6.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6997    0.8254    5.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6128    1.9912    2.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6749    1.9576    2.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6210    1.3329    1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6023   -2.2473    4.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1898   -2.6741    4.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7981   -8.8594    3.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  2  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  2  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  2  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  2  0  0  0  0
 15 16  2  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  2  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
$$$$

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2024-03-23, 529👍, 0💬