
 CHEMBL2115333

 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
    3.3759    0.3449   -2.4287 O   0  0  0  0  0
    3.3515    1.5537   -1.7425 C   0  0  0  0  0
    4.0051    2.6205   -2.2093 C   0  0  0  0  0
    4.1582    3.8076   -1.3431 C   0  0  0  0  0
    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
   -0.9783    2.0879   -0.1638 C   0  0  0  0  0
    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
    0.7207   -0.4759   -2.8308 C   0  0  0  0  0
   -0.5325   -0.9631   -3.2289 C   0  0  0  0  0
   -0.9849   -2.2030   -2.7541 C   0  0  0  0  0
   -0.1673   -2.9189   -1.8710 C   0  0  0  0  0
    1.0747   -2.4126   -1.4652 C   0  0  0  0  0
   -2.1830   -2.6689   -3.2243 O   0  0  0  0  0
   -2.7487   -3.8052   -2.5851 C   0  0  0  0  0
   -1.1734   -0.1386   -4.1189 O   0  0  0  0  0
   -2.5902   -0.0805   -4.0144 C   0  0  0  0  0
    2.4718   -0.1730    1.9868 H   0  0  0  0  0
    2.6647   -1.7132    1.1542 H   0  0  0  0  0
    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
   -1.0094    3.0815   -0.6165 H   0  0  0  0  0
   -1.7055    2.0471    0.6523 H   0  0  0  0  0
   -1.2449    1.3223   -0.8963 H   0  0  0  0  0
    3.8274    4.7024    1.9712 H   0  0  0  0  0
    4.2235    5.6878    0.5909 H   0  0  0  0  0
    6.0902    3.8123    2.1723 H   0  0  0  0  0
    6.6588    5.8745   -0.0368 H   0  0  0  0  0
    7.8877    5.0066    1.0529 H   0  0  0  0  0
    1.0489    0.4767   -3.2439 H   0  0  0  0  0
   -0.4562   -3.8944   -1.4927 H   0  0  0  0  0
    1.6852   -3.0102   -0.7908 H   0  0  0  0  0
   -3.7470   -3.9606   -3.0056 H   0  0  0  0  0
   -2.8638   -3.6390   -1.5088 H   0  0  0  0  0
   -2.1594   -4.7050   -2.7882 H   0  0  0  0  0
   -2.9098    0.8859   -4.4170 H   0  0  0  0  0
   -2.9349   -0.1321   -2.9758 H   0  0  0  0  0
   -3.0525   -0.8578   -4.6296 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2 11  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  5 11  1  0  0  0
  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
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 17 18  2  0  0  0
 17 41  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 21 27  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 45  1  0  0  0
 24 46  1  0  0  0
 25 26  1  0  0  0
 26 47  1  0  0  0
 26 48  1  0  0  0
 26 49  1  0  0  0
 27 28  1  0  0  0
 28 50  1  0  0  0
 28 51  1  0  0  0
 28 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2115333

>  <PubChem CID>
10872689

>  <Formula>
C22H24O6

>  <Molecular Weight>
384.428000

>  <IUPAC Name>
[(2S,3R,3aS)-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-ZKCQSVRFSA-N

