Molecule FYI-1013337

A

Molecule Summary:

ID: FYI-1013337
Names:
InChIKey: HUJBQDIBBNOQNQ-UHFFFAOYSA-N
SMILES: O=C(CCc2cc1ccccc1[nH]2)Nc3cc(Cl)cc(Cl)c3

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

Molecule ID: FYI-1013337 Edit

Molecule Structure InChIKey: HUJBQDIBBNOQNQ-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CCc2cc1ccccc1[nH]2)Nc3cc(Cl)cc(Cl)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013337
FYIcenter.com

 22 24  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
   14.0152    2.8959    0.0000 Cl  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
   11.5904    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    7.0959    0.0000 Cl  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  1  0  0  0  0
  8  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 11  4  1  0  0  0  0
 12  2  1  0  0  0  0
 13 12  1  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
 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
 22 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013337-3D
FYIcenter.com

 36 38  0  0  0  0  0  0  0  0999 V2000
    1.2659    0.2800    0.4983 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344   -0.0411   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0654   -1.3021    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860   -2.3378    0.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7888   -3.5732    1.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1325   -4.7188    0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7926   -5.5962    1.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3657   -6.8768    1.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9603   -7.4718    2.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9832   -6.8121    3.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4119   -5.5439    4.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8256   -4.9604    2.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1960   -3.7452    2.7287 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0158    0.6787   -0.9835 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6134    1.9174   -1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6559    2.7458   -0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693    3.9361   -1.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0817    4.9373   -0.8161 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8296    4.3222   -2.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8055    3.5148   -3.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    3.9790   -4.8480 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2092    2.3268   -2.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7925   -1.0158    1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6210   -1.7226   -0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3598   -2.6051    0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5039   -1.9166    1.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9330   -4.9097   -0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3491   -7.3972    0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4076   -8.4587    2.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4510   -7.2915    4.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4281   -5.0366    4.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0544   -3.0806    3.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7926    0.2121   -1.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042    2.4929    0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5111    5.2393   -3.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9670    1.7145   -3.2135 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 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  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 27  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 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  2  0  0  0  0
 16 17  2  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
$$$$

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2024-12-18, 570👍, 0💬