72307
  -OEChem-09272320482D

 44 49  0     1  0  0  0  0  0999 V2000
    8.5149    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2344   -1.0222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1637   -0.1586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850    0.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1637   -1.7681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    1.7650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7058   -0.3701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0367    0.3730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6194    0.0366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1296   -0.0336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5367    1.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2066   -1.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4854   -0.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2627    0.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3514    0.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3976   -0.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4854   -1.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2610    1.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2175   -0.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5307    0.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3514   -1.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3941    1.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2175   -1.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5290    1.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7473   -0.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2738   -1.0025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4671    1.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1394    0.3743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6101   -0.3720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7283    1.8287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703    1.4912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0141   -1.8191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7725   -1.4830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3514    0.6566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3986   -0.6566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9485   -1.7734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7974    1.7758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3514   -2.5834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3930    2.5834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2082   -1.3781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2082   -0.5486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384    1.3732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5398    0.5437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 20  1  0  0  0  0
  4 26  1  0  0  0  0
  5 23  1  0  0  0  0
  5 25  1  0  0  0  0
  6 24  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  6  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  6  0  0  0
  9 13  1  6  0  0  0
  9 29  1  0  0  0  0
 10 14  1  6  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  2  0  0  0  0
 17 37  1  0  0  0  0
 18 22  2  0  0  0  0
 18 38  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72307

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
482

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASJEiQAwYAAAAAASAEgBQAAAGgAAAAAADRSgmAMwDoAABACAAiBCAAACCAAgIAAIiAAGiIgdJiKEMRqiMCIlwBEOqAfA4PwOoAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole

> <PUBCHEM_IUPAC_CAS_NAME>
5-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[(3<I>S</I>,3<I>a</I><I>R</I>,6<I>S</I>,6<I>a</I><I>R</I>)-3-(1,3-benzodioxol-5-yl)-1,3,3<I>a</I>,4,6,6<I>a</I>-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole

> <PUBCHEM_IUPAC_NAME>
5-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PEYUIKBAABKQKQ-AFHBHXEDSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
354.11033829

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18O6

> <PUBCHEM_MOLECULAR_WEIGHT>
354.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2C(COC2C3=CC4=C(C=C3)OCO4)C(O1)C5=CC6=C(C=C5)OCO6

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3)OCO4)[C@H](O1)C5=CC6=C(C=C5)OCO6

> <PUBCHEM_CACTVS_TPSA>
55.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.11033829

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
10  14  6
13  15  8
13  17  8
14  16  8
14  18  8
15  19  8
16  20  8
17  21  8
18  22  8
19  23  8
20  24  8
21  23  8
22  24  8
7  27  6
8  28  6
9  13  6

$$$$