Molecule FYI-1003938

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A

Molecule Summary:

ID: FYI-1003938
Names:
InChIKey: AWHVNFVBQASQKM-UHFFFAOYSA-N
SMILES: CCOc3ccc(c2ccc1[nH]ccc1c2)cc3

Received at FYIcenter.com on: 2023-08-07

Molecule ID: FYI-1003938 Edit

Molecule Structure InChIKey: AWHVNFVBQASQKM-UHFFFAOYSA-N

Molecule Structure SMILES String: CCOc3ccc(c2ccc1[nH]ccc1c2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003938
FYIcenter.com

 18 20  0  0  0  0  0  0  0  0999 V2000
    7.2747    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1705    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4158    0.0000 C   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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
  9  5  1  0  0  0  0
 10  2  1  0  0  0  0
 11 10  2  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  2  0  0  0  0
 15 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003938-3D
FYIcenter.com

 33 35  0  0  0  0  0  0  0  0999 V2000
    0.8839   -0.5364    0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820   -0.7190    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624   -0.7905   -0.9968 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3143   -1.0104   -1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1640   -1.0507    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5225   -1.3052   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0900   -1.5518   -1.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5334   -1.8798   -1.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2293   -2.4613   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6174   -2.6868   -0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2816   -2.4164   -1.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6160   -2.5246   -1.9311 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7822   -2.4348   -3.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5843   -2.0176   -3.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6320   -1.9686   -2.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2602   -1.6337   -2.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2179   -1.4805   -2.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525   -1.2049   -2.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4175   -0.4525    1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4450   -1.3832   -0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595    0.3632   -0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5755   -1.6463    0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7931    0.1389    0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010   -0.8908    1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1389   -1.2957    0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6984   -2.7608    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1171   -3.0923    0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3488   -2.7150   -1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356   -2.6578   -3.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3952   -1.8244   -4.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7833   -1.2023   -3.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5847   -1.6542   -3.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2062   -1.1576   -3.1884 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
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  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  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  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 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-09, 1792👍, 0💬