Molecule FYI-1000960

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Molecule Summary:

ID: FYI-1000960
SMILES: COc1cc(CCC(=O)/C=C/CCc2cc(OC)c(O)c(OC)c2)ccc1O

Received at FYIcenter.com on: 2021-08-15

Molecule ID: FYI-1000960 Edit

Molecule Structure SMILES String: COc1cc(CCC(=O)/C=C/CCc2cc(OC)c(O)c(OC)c2)ccc1O

Download SDF Download SVG Structure in 2D SDF:

FYI-1000960
FYIcenter.com

 28 29  0  0  0  0  0  0  0  0999 V2000
   19.3990    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    2.1000    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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  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  1  0  0  0  0
 15 14  2  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 16  2  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 21  2  0  0  0  0
 24 14  1  0  0  0  0
 25  5  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 27  3  1  0  0  0  0
 28 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1000960-3D
FYIcenter.com

 54 55  0  0  0  0  0  0  0  0999 V2000
    0.0770    5.4753    4.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3364    4.0759    4.4220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584    3.9389    3.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3767    4.1164    2.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331    4.2900    1.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927    4.5992    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274    4.8725   -0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876    6.2028   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367    7.2115    0.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0119    6.2214   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371    7.3512   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486    7.4473   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0614    6.1324    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8808    5.3355    1.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3678    5.9289    2.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1697    5.1995    3.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7319    5.7409    4.7894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692    7.1495    4.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4129    3.8212    3.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106    3.0415    4.6384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0245    3.2142    2.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3081    1.8769    2.5842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3031    1.3653    1.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2654    3.9846    1.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7745    4.1822    2.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8633    3.9470    3.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7013    3.8307    4.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228    3.7292    5.6685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969    5.6971    5.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5666    5.7135    3.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9624    6.1206    4.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    4.2068    1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248    3.7291   -0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535    5.4543   -0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4367    4.0489   -0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516    4.9022   -1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851    5.2492   -0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2134    8.3074   -0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5665    7.9594   -1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5309    8.1221    0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8222    5.4939   -0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1269    6.3820   -0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0936    6.9735    2.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    7.3519    5.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3977    7.7121    4.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8895    7.5036    3.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2442    3.5007    5.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5908    0.3699    2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9045    1.2538    0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2041    1.9887    1.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7231    3.5394    0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6976    4.2954    1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8319    3.8930    4.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174    3.8709    5.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 27  2  0  0  0  0
  4  5  2  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  2  0  0  0  0
 15 16  2  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 26  2  0  0  0  0
 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 26 53  1  0  0  0  0
 27 28  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
$$$$

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2021-10-02, 2742👍, 0💬