Molecule FYI-1013451

A

Molecule Summary:

ID: FYI-1013451
Names:
InChIKey: QYLBWGQARMRZJX-UHFFFAOYSA-N
SMILES: O=C(CCc2nc1ccccc1s2)Nc3cc(Cl)cc(Cl)c3

Received at FYIcenter.com on: 2024-12-11

Molecule ID: FYI-1013451 Edit

Molecule Structure InChIKey: QYLBWGQARMRZJX-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CCc2nc1ccccc1s2)Nc3cc(Cl)cc(Cl)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013451
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 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 S   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-1013451-3D
FYIcenter.com

 34 36  0     0  0  0  0  0  0999 V2000
   -5.0364   -0.1290   -1.8704 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6490   -3.4862    1.6150 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9213    1.0400    1.2998 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5207    3.0600   -0.5718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9531    0.9366   -1.0885 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8875    1.2687    0.8119 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486    3.1208    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710    3.3262    0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141    1.7187   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0857   -0.4456    0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052   -0.3084   -0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8012    2.5501    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446    0.2725    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850   -1.6457    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5268   -1.4132   -1.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929   -2.7236   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1219   -2.6111   -1.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825   -0.9703    1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8506    0.5329   -0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7945   -0.4492   -0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7264   -1.9524    0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7323   -1.6920   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424    3.7640    0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579    3.4768   -0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1020    4.3890    0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5338    3.0346    1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1934    0.9976    1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1326   -1.7409    1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0832   -1.3364   -2.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1517   -3.6617    0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1373   -3.4601   -1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965   -1.1727    1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9519    1.4759   -0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4684   -2.4582   -0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 12  2  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 21  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 22 34  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-01-07, 939👍, 0💬