Molecule FYI-1008504

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Molecule Summary:

ID: FYI-1008504
Names:
InChIKey: SAGPEZDBEOTHDE-UHFFFAOYSA-N
SMILES: OC(c1ccco1)c2ncc[nH]2

Received at FYIcenter.com on: 2024-04-28

Molecule ID: FYI-1008504 Edit

Molecule Structure InChIKey: SAGPEZDBEOTHDE-UHFFFAOYSA-N

Molecule Structure SMILES String: OC(c1ccco1)c2ncc[nH]2

Download SDF Download SVG Structure in 2D SDF:

FYI-1008504
FYIcenter.com

 12 13  0  0  0  0  0  0  0  0999 V2000
    4.6408    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608    4.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282    5.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282    5.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2956    4.6063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    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
    2.0695    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008504-3D
FYIcenter.com

 20 21  0     1  0  0  0  0  0999 V2000
    1.7960    0.8292   -0.8334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0419   -2.2321   -0.6420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850    0.8695   -0.8047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9204   -0.5886    0.8699 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240   -0.7925   -0.7670 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2699   -0.1919   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2586   -0.2414   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226   -0.5844    0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9987    1.1687   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986    0.3346    0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9992    0.2554    0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9153    1.1735   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212   -0.6024   -1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741    1.3483   -1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307   -1.3941    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645    1.9760   -0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9064    0.3800    1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7213    0.1629    1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4627    2.0191   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294   -2.5977   -1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  2 20  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
$$$$

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2024-06-03, 1548👍, 0💬