
 CHEMBL2114378

 52 54  0  0  0  0  0  0  0  0999 V2000
    2.2934   -0.6892    1.0380 C   0  0  0  0  0
    3.0227    0.0098   -0.0985 C   0  0  0  0  0
    2.8942   -0.6492   -1.4907 C   0  0  0  0  0
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    4.0051    2.6205   -2.2093 C   0  0  0  0  0
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    4.5336    4.8735   -1.8161 O   0  0  0  0  0
    3.9105    3.6151    0.1220 C   0  0  0  0  0
    3.2434    2.5214    0.5414 C   0  0  0  0  0
    2.6822    1.4741   -0.3868 C   0  0  0  0  0
    1.2797    1.7137   -0.6374 O   0  0  0  0  0
    0.3919    1.8237    0.3810 C   0  0  0  0  0
    0.6471    1.7412    1.5735 O   0  0  0  0  0
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    4.4021    4.7011    1.0360 C   0  0  0  0  0
    5.8550    4.5189    1.3798 C   0  0  0  0  0
    6.8530    5.1741    0.7721 C   0  0  0  0  0
    1.5358   -1.1751   -1.9288 C   0  0  0  0  0
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    2.4718   -0.1730    1.9868 H   0  0  0  0  0
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    1.2136   -0.7450    0.8795 H   0  0  0  0  0
    4.0927   -0.0268    0.1672 H   0  0  0  0  0
    3.6005   -1.4878   -1.5538 H   0  0  0  0  0
    4.4797    2.6456   -3.1810 H   0  0  0  0  0
    3.0480    2.3930    1.6035 H   0  0  0  0  0
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    6.0902    3.8123    2.1723 H   0  0  0  0  0
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    7.8877    5.0066    1.0529 H   0  0  0  0  0
    1.0489    0.4767   -3.2439 H   0  0  0  0  0
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    1.6852   -3.0102   -0.7908 H   0  0  0  0  0
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   -3.0525   -0.8578   -4.6296 H   0  0  0  0  0
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  2 11  1  0  0  0
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  3  4  1  0  0  0
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  4  5  1  0  0  0
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  5  6  2  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 16  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2114378

>  <PubChem CID>
11090289

>  <Formula>
C22H24O6

>  <Molecular Weight>
384.428000

>  <IUPAC Name>
[(2S,3R,3aR)-2-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-5-prop-2-enyl-2,3-dihydro-1-benzofuran-3a-yl] acetate

>  <XlogP>
3.200

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1C(OC2=CC(=O)C(=CC12OC(=O)C)CC=C)C3=CC(=C(C=C3)OC)OC

>  <Isomeric SMILES>
C[C@@H]1[C@H](OC2=CC(=O)C(=C[C@@]12OC(=O)C)CC=C)C3=CC(=C(C=C3)OC)OC

>  <InChI Std. ID>
InChI=1S/C22H24O6/c1-6-7-16-12-22(28-14(3)23)13(2)21(27-20(22)11-17(16)24)15-8-9-18(25-4)19(10-15)26-5/h6,8-13,21H,1,7H2,2-5H3/t13-,21+,22-/m1/s1

>  <InChI Key>
BUJIJNBODIQJAG-BGUDKVOASA-N

