Molecule FYI-1007900

A

Molecule Summary:

ID: FYI-1007900
Names:
InChIKey: LAAAXKHQDRLJPG-UHFFFAOYSA-N
SMILES: Clc2cc(CN1CCOCC1)ccc2Nc4ccnc(Nc3ccc(Br)cc3)n4

Received at FYIcenter.com on: 2024-03-20

Molecule ID: FYI-1007900 Edit

Molecule Structure InChIKey: LAAAXKHQDRLJPG-UHFFFAOYSA-N

Molecule Structure SMILES String: Clc2cc(CN1CCOCC1)ccc2Nc4ccnc(Nc3ccc(Br)cc3)n4

Download SDF Download SVG Structure in 2D SDF:

FYI-1007900
FYIcenter.com

 29 32  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.2000    0.0000 Br  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
    7.2747    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
    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
    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
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    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
    3.6373    4.2000    0.0000 Cl  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
    7.2747    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    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  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
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  7  2  1  0  0  0  0
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  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
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 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 21  1  0  0  0  0
 23 19  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
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007900-3D
FYIcenter.com

 50 53  0  0  0  0  0  0  0  0999 V2000
   -2.1583   -0.0196   -0.0673 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4283   -0.0461   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559    1.1800   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564    1.2142    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    2.5129   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6388    3.1700    1.2669 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845    2.4670    2.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5629    2.0519    3.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7147    3.1076    4.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8191    3.5057    2.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5933    4.0557    1.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    0.0015    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6677   -1.2132    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669   -1.2669   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4035   -2.5198   -0.0366 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1046   -3.7106   -0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2824   -4.9260   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840   -6.0241   -0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3359   -5.9629   -1.5306 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944   -4.7475   -2.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747   -4.6346   -3.0139 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6531   -3.6822   -4.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042   -3.3166   -4.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0153   -0.3393   -7.3286 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6164   -2.0476   -5.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5154   -3.0285   -4.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0040   -3.6330   -1.5863 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4064    2.3302   -0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7143   -1.5681   -5.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5272   -3.2872   -4.1695 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 14  2  0  0  0  0
  3  4  2  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
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 16 29  2  0  0  0  0
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 17 44  1  0  0  0  0
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 19 20  2  0  0  0  0
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 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-04-14, 136👍, 0💬