Molecule FYI-1002290

A

Molecule Summary:

ID: FYI-1002290
Names:
InChIKey: RIEXGJSQJLHVLX-UHFFFAOYSA-N
SMILES: Cc3cc2c1ccc(O)cc1[nH]c2c4C=CC(C)(C)Oc34

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

Molecule ID: FYI-1002290 Edit

Molecule Structure InChIKey: RIEXGJSQJLHVLX-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc3cc2c1ccc(O)cc1[nH]c2c4C=CC(C)(C)Oc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1002290
FYIcenter.com

 21 24  0  0  0  0  0  0  0  0999 V2000
    2.9373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    6.3492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    7.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    8.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8549   10.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4243   11.3187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625    9.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931    8.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7159    7.4818    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  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13  7  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 15  1  0  0  0  0
 21 12  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002290-3D
FYIcenter.com

 38 41  0     0  0  0  0  0  0999 V2000
   -3.3681    0.6027    0.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0410   -1.0521   -0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1651   -1.3794    0.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0640   -0.6635   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1666   -0.4300    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2331   -0.5556    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988    0.8170    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0004    0.6114    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    0.5872   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918    1.8646    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077   -0.7925    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1956   -1.9014    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    1.9813    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612   -1.8605    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9581   -0.6702    1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9393   -0.6657   -1.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3431    1.4296   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106    3.1158    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6794   -1.3770    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6218    0.8607   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7850   -0.5224   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6886   -2.8707    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088   -2.3776    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781    2.9585   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2711   -2.7680    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3536   -0.6242    2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6097    0.2114    1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5883   -1.5650    1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5686   -1.5604   -1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5907    0.2158   -1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3213   -0.6166   -2.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2318    2.5103   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8422    3.1574    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5859    4.0154   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8448    3.1558   -0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -2.4555    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4875    1.5188   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6898   -0.3274   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2 21  1  0  0  0  0
  2 38  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 13  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
$$$$

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2023-03-17, 2225👍, 0💬