Molecule FYI-1003925

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A

Molecule Summary:

ID: FYI-1003925
Names:
InChIKey: CUHVDGAHCMUDKL-OQLLNIDSSA-N
SMILES: Oc1ccc(Br)cc1/C=N/Nc2ccccc2

Received at FYIcenter.com on: 2023-08-05

Molecule ID: FYI-1003925 Edit

Molecule Structure InChIKey: CUHVDGAHCMUDKL-OQLLNIDSSA-N

Molecule Structure SMILES String: Oc1ccc(Br)cc1/C=N/Nc2ccccc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1003925
FYIcenter.com

 17 18  0  0  0  0  0  0  0  0999 V2000
    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.8000    0.0000 Br  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
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    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
  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  5  1  0  0  0  0
  8  7  2  0  0  0  0
  8  2  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  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
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 12  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003925-3D
FYIcenter.com

 28 29  0     0  0  0  0  0  0999 V2000
   -3.5713   -3.3245    0.0033 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683    2.6879    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6074    1.0564    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4574    0.3543   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9580    0.5119   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0876    1.3302    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478    0.3997    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019   -0.8755   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3612    0.7611    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6198    1.0864   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3753   -1.4447   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5050   -0.6264   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0293    1.1411    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8990   -0.9942   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2622    0.4885    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1319   -1.6468   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3134   -0.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308   -1.5267   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2501    1.3864    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5416    2.1890    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5044   -1.0540   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032    2.2278    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9993   -1.6036   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6007    2.0702    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1823    1.0656    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1723   -2.7322   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2733   -1.4135   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8561    3.0850    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 24  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  2  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
$$$$

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2023-08-09, 2666👍, 0💬