Molecule FYI-1013442

Home > Molecule

A

Molecule Summary:

ID: FYI-1013442
Names:
InChIKey: UOCAQVXKGSJQFP-UHFFFAOYSA-N
SMILES: O=C(CCc2nc1ccccc1s2)Nc3ccc(I)cc3

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

Molecule ID: FYI-1013442 Edit

Molecule Structure InChIKey: UOCAQVXKGSJQFP-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CCc2nc1ccccc1s2)Nc3ccc(I)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013442
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 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  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-1013442-3D
FYIcenter.com

 34 36  0     0  0  0  0  0  0999 V2000
   -8.5266    0.2532    0.0668 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590   -0.6647   -1.5173 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6590   -1.7927    0.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1902   -0.3485    1.0415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697    0.4524   -0.0969 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981   -1.2482    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0559   -0.1245   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4871   -0.7462    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.0403   -0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4473    0.0593    0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3829   -0.6115    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8978    0.3343   -1.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4828    0.5517    1.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6836    0.4074   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9058    0.8183   -0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7032    0.9265    0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4031    1.5798   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3177   -0.8083    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7967    1.5355   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7115   -0.8527    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4510    0.3192    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157   -2.0216   -0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9549   -1.7443    1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1769    0.3727   -1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2174    0.6322    0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8709    1.3774   -0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0631    0.2526   -2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3353    0.6405    2.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8603    1.1139   -0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4988    1.3052    1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9033    2.5322   -0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8174   -1.7561    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3537    2.4604   -0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2025   -1.8105    0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  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
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-01-07, 1164👍, 0💬