Molecule FYI-1002242

A

Molecule Summary:

ID: FYI-1002242
Names:
InChIKey: SSEBVPZIVMUYRT-UHFFFAOYSA-N
SMILES: C=CCc2ccc(OC1OC(C(C)O)C(O)OC1O)c(OC)c2

Received at FYIcenter.com on: 2023-02-10

Molecule ID: FYI-1002242 Edit

Molecule Structure InChIKey: SSEBVPZIVMUYRT-UHFFFAOYSA-N

Molecule Structure SMILES String: C=CCc2ccc(OC1OC(C(C)O)C(O)OC1O)c(OC)c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002242
FYIcenter.com

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.2747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0621    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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  6  5  1  0  0  0  0
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  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
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 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 19  2  0  0  0  0
 23  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002242-3D
FYIcenter.com

 45 46  0  0  1  0  0  0  0  0999 V2000
    1.1734    0.4375   -2.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824   -0.4373   -2.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8382   -0.7865   -0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3229   -0.5122   -0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317    0.7223   -0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2096    0.8896   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1083   -0.1708   -0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4007   -0.1573   -0.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1602    1.0459    0.1268 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.4853    0.8647   -0.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1483   -0.2559    0.2066 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.6405   -0.3056   -0.1896 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.4840    0.8512    0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2350   -1.5400    0.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8142   -0.4834    1.7158 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.9809   -0.7553    2.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1229    0.5394    2.4128 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3490    1.4377    1.6181 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.1147    1.6738    2.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6093   -1.3752   -0.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2961   -2.5194   -1.3019 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7103   -2.4827   -1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2353   -1.5267   -1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5294    1.8540    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7011    1.8765   -0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7467   -1.1409   -0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6968   -0.2841   -1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5730    0.8425    1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0794    1.8151    0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5064    0.7594   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1766   -1.5586    1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1974   -1.3862    1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8202   -0.2498    3.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9070    2.3807    1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8701   -2.4889   -1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  2  0  0  0  0
  5  6  2  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 34  1  0  0  0  0
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 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
$$$$

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2023-03-07, 1505👍, 0💬