Molecule FYI-1006679

A

Molecule Summary:

ID: FYI-1006679
Names:
InChIKey: ZJSCTRPDQUMQKM-UHFFFAOYSA-N
SMILES: C=CC(C)(C)c2cc(O)c(O)c3c(=O)c1cc(C/C=C(C)\\C)c(O)c(O)c1oc23

Received at FYIcenter.com on: 2024-01-11

Molecule ID: FYI-1006679 Edit

Molecule Structure InChIKey: ZJSCTRPDQUMQKM-UHFFFAOYSA-N

Molecule Structure SMILES String: C=CC(C)(C)c2cc(O)c(O)c3c(=O)c1cc(C/C=C(C)\C)c(O)c(O)c1oc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1006679
FYIcenter.com

 29 31  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6120    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2120    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    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  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11  4  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 14  9  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 16  1  0  0  0  0
 19  2  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22  1  1  0  0  0  0
 23 22  1  0  0  0  0
 24 21  1  0  0  0  0
 25 19  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 28 25  1  0  0  0  0
 29 28  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006679-3D
FYIcenter.com

 53 55  0     0  0  0  0  0  0999 V2000
   -0.9670    0.9484   -0.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1059   -3.7557    0.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7073   -3.1176   -0.1787 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3361   -2.8597    0.7293 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322    3.0408    0.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4055    2.6870    0.5788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6075    1.6059   -0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1775    0.1992   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8458   -0.1066   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779   -1.4301    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1428    1.7986   -0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227    2.1355   -1.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1327   -0.8170   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556   -0.5851    0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3153    2.5102    0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3520    0.6894    0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4305   -2.4512    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7594   -2.1396   -0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130   -0.7696    0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0678    0.3328    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.7889    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689    1.6096    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5172    0.1262    1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3858    0.2206   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7238   -0.7633   -0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2292   -2.1681   -0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5974   -0.5983   -2.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7444    1.4638    0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4778    1.2588   -1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3850    2.8572   -0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5999   -1.7629    1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5686   -2.7188   -0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3127    3.7008    0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0336    3.3948    0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5145   -2.4379   -1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0701   -2.8690   -0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7487   -2.3429    0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4930   -1.2219   -2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533   -0.8876   -3.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9228    0.4399   -2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
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  2 18  1  0  0  0  0
  2 44  1  0  0  0  0
  3 19  1  0  0  0  0
  3 45  1  0  0  0  0
  4 17  2  0  0  0  0
  5 22  1  0  0  0  0
  5 46  1  0  0  0  0
  6 23  1  0  0  0  0
  6 47  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
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 18 19  2  0  0  0  0
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 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 24 26  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 27  2  0  0  0  0
 26 43  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 48  1  0  0  0  0
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 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
$$$$

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2024-01-24, 1271👍, 0💬