Molecule FYI-1013394

A

Molecule Summary:

ID: FYI-1013394
Names:
InChIKey: LYZZMCSTEQCYGI-UHFFFAOYSA-N
SMILES: O=C(CCc2cc1ccccc1[nH]2)Nc3ccc(O)cc3

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

Molecule ID: FYI-1013394 Edit

Molecule Structure InChIKey: LYZZMCSTEQCYGI-UHFFFAOYSA-N

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1013394
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 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-1013394-3D
FYIcenter.com

 37 39  0  0  0  0  0  0  0  0999 V2000
    1.1733    0.6923    0.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2442    0.1115    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9606   -0.5466    1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -0.9650    2.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781   -1.5668    3.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0230   -2.8769    3.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6876   -2.9163    5.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2642   -3.9454    5.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8595   -3.6334    6.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8828   -2.3196    7.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3121   -1.2809    6.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7220   -1.6107    5.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890   -0.8146    4.5587 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9409    0.0093   -1.1438 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5637    0.5864   -2.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6272    1.6196   -2.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508    2.1219   -3.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    1.5937   -4.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4601    2.0335   -6.1227 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7836    0.5953   -4.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1642    0.1000   -3.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    0.1845    1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5293   -1.4168    0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2664   -1.6986    1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   -0.1111    2.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8231   -3.7227    3.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2479   -4.9714    5.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059   -4.4260    7.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3502   -2.0981    8.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300   -0.2603    7.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9529    0.1828    4.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7075   -0.6507   -1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1773    2.0678   -1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.9159   -3.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508    2.6904   -6.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2258    0.1939   -5.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9079   -0.6906   -3.5089 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
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
$$$$

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2024-12-18, 950👍, 0💬