Molecule FYI-1013339

A

Molecule Summary:

ID: FYI-1013339
Names:
InChIKey: WQMYUSPEFJFIIO-UHFFFAOYSA-N
SMILES: O=C(CCc2nc1ccccc1[nH]2)Nc3cccc(Cl)c3

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

Molecule ID: FYI-1013339 Edit

Molecule Structure InChIKey: WQMYUSPEFJFIIO-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CCc2nc1ccccc1[nH]2)Nc3cccc(Cl)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013339
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
   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
   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 N   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  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-1013339-3D
FYIcenter.com

 35 37  0     0  0  0  0  0  0999 V2000
    6.8895   -2.5486    0.0535 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6044    2.0037   -0.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1642    0.4034   -1.0786 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1835    0.4814    1.1426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266   -0.2301    0.0218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259    1.3087    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4838    0.7360    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251    0.2307    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3843   -0.0989   -0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3720   -0.0398    0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878    0.7973   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4648   -0.5851   -1.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4957   -0.4883    1.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5749   -1.0271   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5921   -0.9805    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7366   -0.1108    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5146   -1.2563    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3085    1.1497   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9042   -1.1378    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6981    1.2681   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4961    0.1244   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0123    1.9262   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9867    1.9873    0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1441   -0.4396   -0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282   -0.3786    0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8298    0.5070   -2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4489   -0.6204   -2.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5190   -0.4562    2.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9743   -1.1845    0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4403   -1.4142   -1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4693   -1.3312    1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0497   -2.2386    0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7614    2.0803   -0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1602    2.2505   -0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5777    0.2320   -0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 11  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 26  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
$$$$

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2024-12-18, 696👍, 0💬