Molecule Editor

Molecule ID: FYI-1014205 Edit

Molecule Structure InChIKey: MDWSAQOCNVRDMO-UHFFFAOYSA-N

Molecule Structure SMILES String: C=C(C)C(=O)Oc2ccc(C(C)(C)c1ccc(OCC(O)CO)cc1)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1014205
FYIcenter.com

 27 28  0  0  0  0  0  0  0  0999 V2000
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    3.7239   12.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434   11.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434   10.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3630    9.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815   10.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3630    8.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825    7.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825    6.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3630    5.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3630    4.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434    3.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434    2.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3630    1.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7239    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434    6.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434    7.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7239    9.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9043   10.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2653   10.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6580   11.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4131   13.6670    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  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  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 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 14  1  0  0  0  0
 22 21  2  0  0  0  0
 22 11  1  0  0  0  0
 23  7  1  0  0  0  0
 24 23  2  0  0  0  0
 24  4  1  0  0  0  0
  2 25  2  0  0  0  0
  1 26  2  0  0  0  0
  1 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014205-3D
FYIcenter.com

 53 54  0  0  1  0  0  0  0  0999 V2000
    5.0216    2.4464    0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5655    1.2682    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7346    0.3437    1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546    0.8687   -1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5566    1.5971   -1.7890 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5858   -0.4536   -1.2356 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2863   -1.1486   -2.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6706   -1.0529   -2.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3561   -1.7994   -3.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822   -2.6757   -4.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4342   -3.4971   -5.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9538   -3.1742   -5.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3448   -4.9897   -4.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8629   -3.2113   -6.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8733   -1.8942   -7.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3705   -1.5871   -8.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2997   -2.4234  -10.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2741   -1.0922  -10.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6357   -1.0864  -12.3514 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5802    0.2583  -12.8421 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4008   -1.9919  -13.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8311   -1.9428  -14.6374 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3321   -4.2110   -7.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2814   -2.7831   -4.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5834   -2.0272   -3.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6456    3.0962    0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5080    0.7742    2.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607   -0.6007    1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7804    0.1321    0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2337   -0.3961   -1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3941   -3.0340  -12.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8631   -1.9184  -14.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -4.6954   -9.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7144   -3.4584   -4.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5091   -2.1320   -2.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  2  0  0  0  0
  8  9  2  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  2  0  0  0  0
 11 12  1  0  0  0  0
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 12 35  1  0  0  0  0
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 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 25  2  0  0  0  0
 15 16  2  0  0  0  0
 15 41  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 24  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
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 27 53  1  0  0  0  0
M  END
$$$$