Molecule FYI-1013450

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A

Molecule Summary:

ID: FYI-1013450
Names:
InChIKey: IUVGZHICFLQVLV-UHFFFAOYSA-N
SMILES: O=C(CCc2nc1ccccc1s2)Nc3cccc(I)c3

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

Molecule ID: FYI-1013450 Edit

Molecule Structure InChIKey: IUVGZHICFLQVLV-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CCc2nc1ccccc1s2)Nc3cccc(I)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013450
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 I   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 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  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-1013450-3D
FYIcenter.com

 34 36  0     0  0  0  0  0  0999 V2000
    2.9662    3.7688   -1.4020 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8838   -1.0664   -1.2816 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888   -3.1188    0.7311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6155   -0.8862    0.9569 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287   -1.2882   -0.6297 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5022   -3.1237   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1557   -3.3036   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9257   -1.7080   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9055    0.4586   -0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710    0.3605    0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0011   -2.5815   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5280    1.6554   -0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0575    1.5022    1.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0794   -0.3091   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4000    2.7703   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6748    2.6969    1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507    0.9328   -0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0189   -0.6141    0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9881    1.8974   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9564    0.3505    1.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9412    1.6062    0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2617   -3.7434   -0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078   -3.5075    0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2348   -2.9805   -1.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0975   -4.3706   -0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4726   -0.9928   -1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0958    1.7200   -1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4924    1.4561    2.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8740    3.7065   -0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5856    3.5743    1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025    1.1499   -1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961   -1.5599    1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6989    0.1250    1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6808    2.3431    0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  2  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 26  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
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 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 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
$$$$

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2025-01-07, 800👍, 0💬