Molecule FYI-1013471

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A

Molecule Summary:

ID: FYI-1013471
Names:
InChIKey: DKQQPHZCWYMWLD-UHFFFAOYSA-N
SMILES: O=C(CCc2nc1ccccc1s2)Nc3ccc(O)cc3

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

Molecule ID: FYI-1013471 Edit

Molecule Structure InChIKey: DKQQPHZCWYMWLD-UHFFFAOYSA-N

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1013471
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 O   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-1013471-3D
FYIcenter.com

 35 37  0     0  0  0  0  0  0999 V2000
    2.7736    1.0483    1.2696 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5660    2.9841   -0.9063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8617   -2.5966   -0.2269 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8570    0.7302   -1.1202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0151    1.3253    0.6651 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5896    3.0224   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2997    3.3443    0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166    1.6088   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9153   -0.5199    0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3676   -0.4958   -0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8808    2.5444    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929    0.3287    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708   -1.6875    1.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3778   -1.6836   -1.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4682   -2.8491    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -2.8494   -0.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797   -0.8453    1.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704    0.5197   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9436   -1.8283    0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9343   -0.4633   -0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9209   -1.6374   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321    3.2787   -1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919    3.6818    0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0608    4.4090    0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306    3.1551    1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3448    1.1073    1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8932   -1.6947    2.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590   -1.6951   -2.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.7638    0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9359   -3.7625   -1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2228   -1.0070    1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0463    1.4014   -1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9278   -2.7409    1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6913   -0.3035   -1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4568   -2.2988   -0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  2  0  0  0  0
  3 21  1  0  0  0  0
  3 35  1  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 12  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 13  2  0  0  0  0
 10 14  2  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  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
$$$$

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2025-01-07, 679👍, 0💬