Molecule FYI-1003544

A

Molecule Summary:

ID: FYI-1003544
Names: BISABOLOLOXIDE B;
InChIKey: RKBAYVATPNYHLW-UHFFFAOYSA-N
SMILES: CC1=CCC(CC1)C2(CCC(O2)C(C)(C)O)C

Received at FYIcenter.com on: 2023-06-29

Molecule ID: FYI-1003544 Edit

Molecule Names: BISABOLOLOXIDE B;

Molecule Structure InChIKey: RKBAYVATPNYHLW-UHFFFAOYSA-N

Molecule Structure SMILES String: CC1=CCC(CC1)C2(CCC(O2)C(C)(C)O)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1003544
FYIcenter.com

 43 44  0     1  0  0  0  0  0999 V2000
    3.9511    0.8944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1622    2.4635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.8944    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9511   -0.1056    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6420    1.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    1.8455    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4511    2.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -0.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171   -0.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2111    2.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -1.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171   -1.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -2.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9021    3.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202    1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -3.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6872    0.3194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1098    1.3950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9511   -3.7256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711   -3.1056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 40  1  0  0  0  0
  3  4  1  0  0  0  0
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  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
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  5  7  1  0  0  0  0
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  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 15  1  0  0  0  0
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 13 14  2  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
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 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003544-3D
FYIcenter.com

 43 44  0     1  0  0  0  0  0999 V2000
    1.0901   -0.1635   -0.6396 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7857    0.5451   -0.8541 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437    0.8570   -0.2605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2674    0.3213   -0.4838 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4119    1.1651    1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9986   -0.3846    0.4519 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8761    0.8251    1.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4751   -1.0109    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3183    1.3456   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010   -0.5988   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3956    2.0744   -1.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8735   -1.5765   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7039    0.7750    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9694   -0.5425    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677   -1.8304   -0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4105   -0.7319    1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3730   -1.0694    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1504    0.5466    1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085    2.2080    1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504   -1.2794    0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1845    1.8391   -2.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8933   -2.0360   -1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5195    1.4902    0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1424   -1.5473    1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840    0.3917   -1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5153   -1.6893    0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
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  2 10  1  0  0  0  0
  2 40  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
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  6  7  1  0  0  0  0
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  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
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 13 14  2  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
$$$$

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2023-07-11, 546👍, 0💬