Molecule FYI-1013329

A

Molecule Summary:

ID: FYI-1013329
Names:
InChIKey: PNAABAOMHMQKIE-UHFFFAOYSA-N
SMILES: O=C(CCc2nc1ccccc1[nH]2)Nc3ccc(Cl)cc3Cl

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

Molecule ID: FYI-1013329 Edit

Molecule Structure InChIKey: PNAABAOMHMQKIE-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CCc2nc1ccccc1[nH]2)Nc3ccc(Cl)cc3Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1013329
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
   11.5904    1.4959    0.0000 Cl  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 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  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  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-1013329-3D
FYIcenter.com

 35 37  0     0  0  0  0  0  0999 V2000
   -0.7987   -1.3634    2.1080 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3002   -2.4250   -0.6410 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3933    3.1587   -0.7114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7437    0.8733    0.7744 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    0.7192   -1.2785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8886    1.3124    0.6527 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7802    2.9507   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1264    1.5199   -0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5377    3.2577    0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9342   -0.4316    0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4029   -0.5025   -0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047    2.5855    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5081   -1.5226    1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4378   -1.7268   -1.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303    0.4013    0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5343   -2.7332    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0092   -2.8357   -0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919   -0.8531    0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108    0.7815   -0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0341   -1.7271    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9529   -0.0924   -0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0146   -1.3468   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6331    3.5123    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083    3.3335   -1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    4.3390    0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988    2.9382    1.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120    1.2815    1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9145   -1.4407    2.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321   -1.8166   -2.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2114    0.9776    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9717   -3.6107    0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0438   -3.7903   -1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9428    1.7306   -1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840   -2.7059    1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7110    0.2160   -1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 27  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 30  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
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
$$$$

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2024-12-18, 755👍, 0💬