2724705
  -OEChem-01230914262D

 21 22  0     1  0  0  0  0  0999 V2000
    4.4470    2.2924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1372   -0.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0565    1.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2839   -0.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2964   -1.8775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7104    1.3097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3134    0.5019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4179   -0.4926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5043   -0.8993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9692    0.3438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8784    0.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904    2.1308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8922    0.2797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9379   -0.1549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9862   -1.2895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1892   -0.4772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871    0.3645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664    1.1335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6462    0.9795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8209   -0.6826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7572   -2.2924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  7  3  1  1  0  0  0
  3 19  1  0  0  0  0
  8  4  1  6  0  0  0
  4 20  1  0  0  0  0
  9  5  1  1  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  6  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  1  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
2724705

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
161

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAASAAAAAkAAAABIAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

> <PUBCHEM_IUPAC_NAME>
(1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1

> <PUBCHEM_CACTVS_XLOGP>
-1.8

> <PUBCHEM_EXACT_MASS>
162.052823

> <PUBCHEM_MOLECULAR_FORMULA>
C6H10O5

> <PUBCHEM_MOLECULAR_WEIGHT>
162.1406

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2C(C(C(C(O1)O2)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O1)O2)O)O)O

> <PUBCHEM_CACTVS_TPSA>
79.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
162.052823

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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_SUBSTANCE_ID>
8147879

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChEBI

> <PUBCHEM_EXT_DATASOURCE_REGID>
CHEBI:30997

> <PUBCHEM_SUBSTANCE_SYNONYM>
1,6-Anhydro-beta-D-glucose
1,6-Anhydro-beta-glucopyranose
1,6-anhydro-beta-D-glucopyranose
498-07-7
CHEBI:30997
Leucoglucosan
levoglucosan

> <PUBCHEM_GENERIC_REGISTRY_NAME>
498-07-7

> <PUBCHEM_XREF_EXT_ID>
CHEBI:30997

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.ebi.ac.uk/chebi/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30997

> <PUBCHEM_CID_ASSOCIATIONS>
2724705  1

> <PUBCHEM_BONDANNOTATIONS>
10  16  5
7  3  5
8  4  6
9  5  5
6  12  6

$$$$