Molecule FYI-1002285

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A

Molecule Summary:

ID: FYI-1002285
Names:
InChIKey: CFTDEDJONATEQW-UHFFFAOYSA-N
SMILES: COCc1ccc3c(c1)c2ccccc2n3OC

Received at FYIcenter.com on: 2023-02-21

Molecule ID: FYI-1002285 Edit

Molecule Structure InChIKey: CFTDEDJONATEQW-UHFFFAOYSA-N

Molecule Structure SMILES String: COCc1ccc3c(c1)c2ccccc2n3OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1002285
FYIcenter.com

 18 20  0  0  0  0  0  0  0  0999 V2000
    8.9046    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4720    2.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1027    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5331    4.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1027    5.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2797    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8874    6.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3179    5.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   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  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  8  2  0  0  0  0
  9  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11  3  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  2  0  0  0  0
 18 10  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002285-3D
FYIcenter.com

 33 35  0  0  0  0  0  0  0  0999 V2000
    0.8801   -0.4610   -1.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977   -0.4438   -1.6897 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7853    0.6963   -0.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2880    0.6839   -1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9393    0.6915   -2.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3332    0.6924   -2.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038    0.6848   -1.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4684    0.6770    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0534    0.6790    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4795    0.6663    1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4551    0.6568    2.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6584    0.6482    3.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8779    0.6489    2.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9259    0.6583    1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7098    0.6666    0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4708    0.6789   -0.9102 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5862    0.6951   -1.7854 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2650    0.6800   -3.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5674   -1.3542   -2.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069    0.4210   -2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4591   -0.5033   -0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    0.6651    0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.6165   -1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3535    0.6834   -3.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7666    0.6899   -3.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5654    0.6684    1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5090    0.6555    3.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6391    0.6408    4.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8058    0.6422    3.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8767    0.6592    0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2041    0.6761   -3.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7302    1.5893   -3.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7294   -0.2334   -3.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  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  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-03-17, 178👍, 0💬