Molecule FYI-1007880

A

Molecule Summary:

ID: FYI-1007880
Names:
InChIKey: MKGRULCRQBKBKC-UHFFFAOYSA-N
SMILES: Clc1ccccc1Nc4nccc(Nc3ccc(CN2CCOCC2)cc3)n4

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

Molecule ID: FYI-1007880 Edit

Molecule Structure InChIKey: MKGRULCRQBKBKC-UHFFFAOYSA-N

Molecule Structure SMILES String: Clc1ccccc1Nc4nccc(Nc3ccc(CN2CCOCC2)cc3)n4

Download SDF Download SVG Structure in 2D SDF:

FYI-1007880
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 Cl  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
    6.0622    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
    6.0622    7.0000    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
    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
    4.8498    0.7000    0.0000 C   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
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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  7  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
 19 18  2  0  0  0  0
 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-1007880-3D
FYIcenter.com

 50 53  0  0  0  0  0  0  0  0999 V2000
   -4.1156   -7.8351   -1.8720 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4911   -8.4816   -3.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4321   -9.8753   -3.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8456  -10.4955   -4.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3450   -9.7271   -5.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3880   -8.3368   -5.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9133   -7.6847   -4.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0003   -6.2806   -4.5095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1032   -5.3692   -3.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8036   -5.6647   -3.8248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243   -4.7242   -3.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860   -3.4877   -2.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8345   -3.2525   -3.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3634   -1.9814   -2.7138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7305   -1.6050   -2.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2839   -0.7924   -1.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6607   -0.5274   -1.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5177   -1.0413   -2.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0213   -0.9928   -2.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7959    0.1321   -3.0792 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7953    0.3423   -4.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7111    1.3086   -5.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7256    2.5495   -4.3124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5767    2.3298   -2.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6722    1.4016   -2.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9442   -1.7429   -3.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5670   -2.0039   -3.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6334   -4.1915   -3.6052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0745  -10.4832   -2.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7940  -11.5770   -4.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6927  -10.2046   -6.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2334   -1.1035   -1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4368   -1.9137   -3.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7688    0.7884   -4.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7586   -0.6061   -5.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9071    1.5483   -6.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7115    0.8676   -4.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6590    3.3063   -2.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5732    1.9477   -2.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6320    1.9224   -2.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5577    1.2491   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5691   -2.1517   -4.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1644   -2.5761   -4.6758 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  7  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 32  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  2  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  2  0  0  0  0
 16 17  2  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  2  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-03-23, 486👍, 0💬