Molecule FYI-1005966

A

Molecule Summary:

ID: FYI-1005966
Names:
InChIKey: HUQJRYMLJBBEDO-UHFFFAOYSA-N
SMILES: CN3CCN(C(=O)c2cc1cc(Cl)ccc1[nH]2)CC3

Received at FYIcenter.com on: 2023-11-24

Molecule ID: FYI-1005966 Edit

Molecule Structure InChIKey: HUQJRYMLJBBEDO-UHFFFAOYSA-N

Molecule Structure SMILES String: CN3CCN(C(=O)c2cc1cc(Cl)ccc1[nH]2)CC3

Download SDF Download SVG Structure in 2D SDF:

FYI-1005966
FYIcenter.com

 19 21  0  0  0  0  0  0  0  0999 V2000
   11.7779    0.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5655    1.4959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5655    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3531    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1407    2.8959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    4.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4369    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5695    1.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1407    1.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3531    0.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  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  1  0  0  0  0
 14 12  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 10  1  0  0  0  0
 17 16  1  0  0  0  0
 17  8  1  0  0  0  0
 18  5  1  0  0  0  0
 19 18  1  0  0  0  0
 19  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005966-3D
FYIcenter.com

 35 37  0     0  0  0  0  0  0999 V2000
   -6.3063    0.3868    0.7346 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3554   -2.5981    0.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566   -0.4483   -0.2907 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5674    1.0566    0.0863 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593    0.2145   -0.7526 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3943   -0.8381   -0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0934    0.9672    0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6235   -0.3883   -0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3561    1.3915    0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297   -1.3934   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7635    1.4938    0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420   -0.8971   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3164   -1.4172    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4392   -0.5869    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9999    0.4290   -0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7913   -0.6023    0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8485    1.4342   -1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6517    0.3972    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1854    1.3987   -0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3811   -0.3678   -1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4210   -1.9216   -1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2299    1.1532    0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9822    1.5563   -0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6843   -0.9520    0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5177   -0.6279   -0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3076    2.4733    1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3741    0.9019    1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409    2.5775    0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6637    1.2826    0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649    1.0029    1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3047   -2.2982    1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0876    0.7827   -1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1538   -1.3840    1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4862    2.2144   -1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8595    2.1726   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 10  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 32  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
$$$$

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2023-12-01, 344👍, 0💬