Molecule FYI-1013359

A

Molecule Summary:

ID: FYI-1013359
Names:
InChIKey: SNMRIJSERSEILE-UHFFFAOYSA-N
SMILES: O=C(CCc2cc1ccccc1[nH]2)Nc3ccc(Cl)cc3

Received at FYIcenter.com on: 2024-12-10

Molecule ID: FYI-1013359 Edit

Molecule Structure InChIKey: SNMRIJSERSEILE-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CCc2cc1ccccc1[nH]2)Nc3ccc(Cl)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013359
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.9531    4.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    2.8959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152    5.6959    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    3.4653    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
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   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
    2.8000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695    1.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  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
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 10  4  1  0  0  0  0
 11  2  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 15  1  0  0  0  0
 21 20  1  0  0  0  0
 21 13  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013359-3D
FYIcenter.com

 36 38  0  0  0  0  0  0  0  0999 V2000
    1.1281   -0.1670    0.3831 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2431    0.0381   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9442   -1.0304   -0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366   -1.9884   -1.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6255   -3.0629   -2.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236   -3.0920   -3.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7141   -4.3128   -3.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3841   -4.8638   -5.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0068   -6.1105   -4.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9473   -6.8151   -3.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2703   -6.2965   -2.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728   -5.0364   -2.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9758   -4.2730   -1.7941 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9887    1.2007    0.0632 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6061    2.3235    0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6085    2.2737    1.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073    3.4312    2.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8149    4.6451    2.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835    6.0804    2.9862 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8461    4.7056    1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2491    3.5429    0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062   -1.5799   -0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5682   -0.5620   -1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2772   -1.4246   -2.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2859   -2.4409   -0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8694   -2.3013   -4.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4332   -4.3193   -5.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5436   -6.5284   -5.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4385   -7.7830   -3.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267   -6.8516   -1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840   -4.5576   -0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7913    1.3193   -0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256    1.3389    2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4153    3.3701    3.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300    5.6546    1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0436    3.6220   -0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
$$$$

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2024-12-18, 1427👍, 0💬