Molecule FYI-1012485

A

Molecule Summary:

ID: FYI-1012485
Names:
InChIKey: YTNQTGZOOFMNGA-CMDGGOBGSA-N
SMILES: COc1cc(OC)c(OC)cc1/C=C/C(=O)c2c(C)cccc2O

Received at FYIcenter.com on: 2024-09-10

Molecule ID: FYI-1012485 Edit

Molecule Structure InChIKey: YTNQTGZOOFMNGA-CMDGGOBGSA-N

Molecule Structure SMILES String: COc1cc(OC)c(OC)cc1/C=C/C(=O)c2c(C)cccc2O

Download SDF Download SVG Structure in 2D SDF:

FYI-1012485
FYIcenter.com

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   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
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    3.6374    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  4 20  1  0  0  0  0
  6 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012485-3D
FYIcenter.com

 44 45  0  0  0  0  0  0  0  0999 V2000
    0.8710   -0.2369   -0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1977   -0.0406   -0.1407 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370   -1.1575    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621   -2.4169   -0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4314   -3.5505   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1532   -4.7895   -0.5851 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9703   -4.9544   -1.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5256   -3.3993    0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4127   -4.3594    1.2152 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2286   -5.7042    0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8061   -2.1307    1.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0238   -0.9984    1.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3208    0.2567    1.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1601    1.5002    1.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4507    2.7020    2.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5421    2.6215    3.3441 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6071    4.0166    1.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0592    5.2117    1.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1787    5.3011    3.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    6.4292    1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0741    6.4760    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6067    5.3036   -0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3786    4.0889    0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0135   -6.3090    1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3481   -5.7997   -0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2701   -6.1036    1.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6581   -2.0360    2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6921    0.1286    2.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300    1.6809    0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431    4.3588    3.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1822    5.6489    2.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5997    6.0233    3.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9009    7.3601    1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2621    7.4281   -0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2103    5.3562   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3724    3.1739   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  2  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
$$$$

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2024-09-28, 1392👍, 0💬