Molecule FYI-1004634

A

Molecule Summary:

ID: FYI-1004634
Names:
InChIKey: FSOIKVQFPGJICN-UHFFFAOYSA-N
SMILES: C=CC=O.CC1CC=C(O)C=C1O.COCc1ccc(O)c(O)c1

Received at FYIcenter.com on: 2023-09-15

Molecule ID: FYI-1004634 Edit

Molecule Structure InChIKey: FSOIKVQFPGJICN-UHFFFAOYSA-N

Molecule Structure SMILES String: C=CC=O.CC1CC=C(O)C=C1O.COCc1ccc(O)c(O)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1004634
FYIcenter.com

 24 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    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    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    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
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
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 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 16 17  2  0  0  0  0
 14 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004634-3D
FYIcenter.com

 48 47  0  0  1  0  0  0  0  0999 V2000
   -0.4824    1.7737   -1.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728    2.4986   -0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4013    3.2517    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050    4.0468    1.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712    0.1016    1.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6779   -0.4094    0.5207 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1325    0.6987   -0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7010    0.2733   -1.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103   -0.9937   -2.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8686   -1.3798   -3.5886 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2265   -2.0588   -1.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7207   -1.8252   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1327   -2.8563    0.5488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355   -1.2689   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6524   -1.4485   -1.3846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875   -0.4622   -1.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6774    0.1224   -3.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496    0.6911   -4.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294    1.1068   -5.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478    1.1150   -6.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6451    1.6080   -7.4551 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753    0.7262   -5.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5257    0.1878   -4.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407    0.7425   -1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4612    2.9495    0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7312    1.0371    1.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887   -0.6068    2.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405    0.3785    0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785   -0.4648    1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631    1.3627   -0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3034    1.3600   -0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9150    1.1463   -2.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9768   -0.6317   -4.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0825   -3.0120   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9569   -3.5989   -0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196   -1.2477    0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6907   -2.1356    0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6982   -0.4061   -0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8090    0.9165   -3.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8544    1.4779   -5.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5292    1.8258   -7.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334    1.3943   -6.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4057   -0.1346   -3.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  2  0  0  0  0
  3 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  2  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  2  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  2  0  0  0  0
 18 19  2  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
$$$$

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2023-09-23, 677👍, 0💬