Molecule Editor

Molecule ID: FYI-1014272 Edit

Molecule Structure InChIKey: GATJSOAOHLWXJJ-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)(C)C1=CC(O)(CCC(=O)OCCSCCO)C=C(C(C)(C)C)C1=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1014272
FYIcenter.com

 27 27  0  0  0  0  0  0  0  0999 V2000
   13.3368    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    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
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    4.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    4.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   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  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 15  1  0  0  0  0
 19 12  2  0  0  0  0
 20 11  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  1  0  0  0  0
 23 20  1  0  0  0  0
  1 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  9 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014272-3D
FYIcenter.com

 61 61  0  0  1  0  0  0  0  0999 V2000
    1.0400   -0.3115    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340   -0.1458    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3393   -0.9542    1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6999   -0.7747   -1.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9783    1.3343    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1763    2.3647    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6343    3.7820    0.4658 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.6458    4.6305   -0.1000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423    4.1651    1.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9076    3.3298    2.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0674    3.7219    4.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718    4.5414    4.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2563    2.9608    4.8705 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878    2.2399    5.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731    2.6471    7.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5091    1.5921    8.4387 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9114    2.2555   10.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5990    1.5070   11.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0134    1.6779   11.1385 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8728    4.0334   -0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7408    3.0842   -0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0491    3.3950   -1.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1651    3.6664   -0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4692    2.2370   -2.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9375    4.6499   -2.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190    1.6748   -0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3011    0.8453   -0.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286   -1.3608    0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3812    0.2464   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543    0.0342    1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727   -1.9846    1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2595   -0.5026    2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4014   -1.0294    0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3065   -1.7987   -1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7490   -0.8267   -1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524   -0.2036   -2.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402    2.1885    0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7666    4.2864    0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8892    4.0764    2.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1080    5.2285    2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    3.4302    2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    2.2591    2.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4977    2.4957    7.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7884    3.7065    7.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8278    2.1185   10.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1474    3.3229   10.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3804    0.4338   11.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2452    1.8910   12.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3155    1.2636   10.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0671    5.0809   -0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3582    2.7977    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9045    4.5087    0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    3.9280   -0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3601    2.4975   -2.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6640    1.9957   -3.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6662    5.5530   -1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1910    4.5079   -3.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8944    4.8722   -2.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  2  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 39  1  0  0  0  0
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 10 11  1  0  0  0  0
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 11 12  2  0  0  0  0
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 15 16  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 47  1  0  0  0  0
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 21 26  1  0  0  0  0
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 26 27  2  0  0  0  0
M  END
$$$$