Molecule FYI-1008781

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Molecule Summary:

ID: FYI-1008781
Names:
InChIKey: SPWQQXAMSSCSSH-UHFFFAOYSA-N
SMILES: COc1cc(N)c(Cl)cn1

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

Molecule ID: FYI-1008781 Edit

Molecule Structure InChIKey: SPWQQXAMSSCSSH-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1cc(N)c(Cl)cn1

Download SDF Download SVG Structure in 2D SDF:

FYI-1008781
FYIcenter.com

 10 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    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  1  0  0  0  0
  7  5  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  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008781-3D
FYIcenter.com

 17 17  0     0  0  0  0  0  0999 V2000
   -3.0474    1.1788   -0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4757   -0.6493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9264    1.0783    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1827   -1.7563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529   -0.7901    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701   -1.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1639   -0.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374    0.5711    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715    1.4564    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4559    0.3819   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4229   -2.2737   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5255    2.5314    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557   -2.7418    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1496   -1.4594    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4423   -0.0916   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3779    0.9981    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3778    0.9982   -0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
$$$$

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2024-04-29, 1463👍, 0💬