Molecule FYI-1003941

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A

Molecule Summary:

ID: FYI-1003941
Names:
InChIKey: XAVMZYKSKCKTOL-UHFFFAOYSA-N
SMILES: CCOc3cccc(c2ccc1[nH]ccc1c2)c3

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

Molecule ID: FYI-1003941 Edit

Molecule Structure InChIKey: XAVMZYKSKCKTOL-UHFFFAOYSA-N

Molecule Structure SMILES String: CCOc3cccc(c2ccc1[nH]ccc1c2)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003941
FYIcenter.com

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.6374    3.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1664    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.5158    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 14  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-1003941-3D
FYIcenter.com

 33 35  0  0  0  0  0  0  0  0999 V2000
    0.8175   -0.0324    0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078    0.1435    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9044   -1.1450    0.7494 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2376   -1.2051    1.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -0.1132    1.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4525   -0.3166    1.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9444   -1.6064    1.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1022   -2.7293    1.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6083   -4.1004    1.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9914   -5.2437    1.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3753   -6.5451    1.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4849   -6.6837    2.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0780   -7.8057    2.9481 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2996   -7.4777    3.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3782   -6.1031    3.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2156   -5.5924    2.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7325   -4.2970    2.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381   -2.4924    1.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199    0.9376    0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3688   -0.5956    1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319   -0.6033   -0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    0.6962    1.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7341    0.6960   -0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7589    0.9021    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1291    0.5295    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0150   -1.7190    1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1719   -5.1386    0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8482   -7.4076    1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6908   -8.7372    2.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9929   -8.2442    3.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2059   -5.5254    3.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2545   -3.4575    3.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0324   -3.3190    1.2051 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  2  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  2  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
$$$$

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2023-08-09, 4498👍, 0💬