234441
  -OEChem-04292400332D

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    6.8469   -0.4647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605    1.5416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3047   -0.2533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2058    0.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3047   -1.8627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6778    1.1444    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6559    0.9365    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1778    0.2784    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7604   -0.0580    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2710    2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3991    1.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832    0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6265   -0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5955    0.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4925   -0.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765   -0.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6265   -1.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6009    0.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3585   -0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7820   -0.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4925   -2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1942   -0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3585   -1.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8883   -1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0586    1.1769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4954    1.5354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9556   -0.3004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2804    0.2797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8374    2.3102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188    2.6244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7046    1.8058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8139    1.1449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8598    2.0205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9842    2.0664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4925    0.5620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1409   -1.2412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0895   -1.8680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -1.4106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4925   -2.6780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477    1.6102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.8524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3492   -1.4727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3492   -0.6433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 18  1  0  0  0  0
  2 24  1  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 22  1  0  0  0  0
  4 24  1  0  0  0  0
  5 23  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
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 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
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 19 23  2  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
234441

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
443

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASJEgAAwYAAAAAAAAEgBQAAAGgAAAAAADRSgmAMyDoAABACAAiBCAAACCAAgIAAIiAAGiIgdJiKEMRqiMCIkwBEOqAfA4PwOoAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[5-(1,3-benzodioxol-5-yl)-3,4-dimethyl-tetrahydrofuran-2-yl]-1,3-benzodioxole

> <PUBCHEM_IUPAC_CAS_NAME>
5-[5-(1,3-benzodioxol-5-yl)-3,4-dimethyl-2-oxolanyl]-1,3-benzodioxole

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole

> <PUBCHEM_IUPAC_NAME>
5-[5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[5-(1,3-benzodioxol-5-yl)-3,4-dimethyl-oxolan-2-yl]-1,3-benzodioxole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[5-(1,3-benzodioxol-5-yl)-3,4-dimethyl-tetrahydrofuran-2-yl]-1,3-benzodioxole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
QFUXQRHAJWXPGP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
340.13107373

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20O5

> <PUBCHEM_MOLECULAR_WEIGHT>
340.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C

> <PUBCHEM_CACTVS_TPSA>
46.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.13107373

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
12  16  8
13  15  8
13  17  8
14  18  8
15  19  8
16  20  8
17  21  8
18  22  8
19  23  8
20  22  8
21  23  8
6  10  3
7  11  3
8  12  3
9  13  3

$$$$
