Molecule FYI-1013395

A

Molecule Summary:

ID: FYI-1013395
Names:
InChIKey: IOXLDHYTGCIPTK-UHFFFAOYSA-N
SMILES: Nc3ccc(NC(=O)CCc2cc1ccccc1[nH]2)cc3

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

Molecule ID: FYI-1013395 Edit

Molecule Structure InChIKey: IOXLDHYTGCIPTK-UHFFFAOYSA-N

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1013395
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 N   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-1013395-3D
FYIcenter.com

 38 40  0  0  0  0  0  0  0  0999 V2000
    2.0098    3.0001    2.0957 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6561    2.8487    1.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2811    2.1318    0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635    1.8441    0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0580    2.2243    1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4292    1.9542    1.0940 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0230    1.3285    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4497    0.8526   -0.9663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5359    1.2780    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1197    2.6827    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6087    2.6884    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4626    2.6977    1.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7902    2.8392    0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0498    2.9663    1.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1879    3.1313    0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0838    3.1593   -0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8445    3.0238   -1.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7153    2.8708   -0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3867    2.7424   -1.0420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6808    2.9053    2.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3330    3.1959    2.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6240    2.9890    1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053    3.7765    2.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0334    1.7817   -0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2910    1.2990   -0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0397    2.2522    1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8227    0.7598    1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9065    0.6696   -0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7786    3.1837   -0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7445    3.2924    0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1663    2.6599    2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1372    2.9531    2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1608    3.2441    0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9799    3.2929   -1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7674    3.0503   -2.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0389    2.7427   -1.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4204    3.2108    3.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    3.6922    3.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  2  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  2  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-12-18, 1223👍, 0💬