Molecule FYI-1013365

A

Molecule Summary:

ID: FYI-1013365
Names:
InChIKey: ROGKGZFFTHKJLE-UHFFFAOYSA-N
SMILES: O=C(CCc2cc1ccccc1[nH]2)Nc3ccc(I)cc3

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

Molecule ID: FYI-1013365 Edit

Molecule Structure InChIKey: ROGKGZFFTHKJLE-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CCc2cc1ccccc1[nH]2)Nc3ccc(I)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013365
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
   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 I   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 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  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  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-1013365-3D
FYIcenter.com

 36 38  0  0  0  0  0  0  0  0999 V2000
    1.2650    0.5329    0.3007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151   -0.0339    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0265   -0.9257    1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0346   -1.5224    2.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216   -2.3590    3.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443   -3.7014    3.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817   -3.9999    4.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2181   -5.1710    4.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7892   -5.1150    6.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272   -3.9161    6.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2958   -2.7410    6.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296   -2.8147    5.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339   -1.8393    4.2498 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    0.0702   -1.1867 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6274    0.8714   -2.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951    1.9084   -2.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3433    2.6444   -3.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9249    2.3439   -4.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570    3.3971   -6.2712 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.8786    1.3313   -4.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2361    0.6055   -3.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7675   -0.3065    1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663   -1.7262    0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030   -2.1398    1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4596   -0.7307    2.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8386   -4.4014    2.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1888   -6.1098    4.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2048   -6.0173    6.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2741   -3.8933    7.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3224   -1.8108    6.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0130   -0.8798    4.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7593   -0.5788   -1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    2.1827   -1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094    3.4408   -3.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398    1.0865   -5.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9727   -0.1863   -3.6235 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 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  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 26  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 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
$$$$

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2024-12-18, 1373👍, 0💬