439782
  -OEChem-01141312322D

 20 21  0     1  0  0  0  0  0999 V2000
    3.8978   -0.8120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7951    0.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5888    1.7571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1057   -1.7582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3787   -0.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    0.4971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8488   -0.5029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8978    0.8061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7951   -0.8077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3100   -0.0029    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3787   -0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    1.3471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500   -1.3529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2854    0.9031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4075   -0.9039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241    0.7544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9823    1.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7124   -1.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  9  3  1  6  0  0  0
  3 18  1  0  0  0  0
 10  4  1  6  0  0  0
  4 19  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  6  0  0  0
  8 10  1  0  0  0  0
  8 14  1  6  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439782

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
216

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAASJAAAAAAAAAAAASAAAAAAAAGgAACAAACBSwgAMACAAABgAIAACQCAIAAAAAAAAAAAFAAAAREBYAAAACQAAFIAAHAAHKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,3aR,6R,6aR)-2,3,6-trihydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,3aR,6R,6aR)-2,3,6-trihydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one

> <PUBCHEM_IUPAC_NAME>
(3R,3aR,6R,6aR)-2,3,6-trihydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,3aR,6R,6aR)-2,3,6-tris(oxidanyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,3aR,6R,6aR)-2,3,6-trihydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H8O6/c7-1-3-4(12-5(1)9)2(8)6(10)11-3/h1-5,7-9H/t1-,2-,3-,4-,5?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OGLCQHRZUSEXNB-SMAHDKISSA-N

> <PUBCHEM_XLOGP3_AA>
-2.1

> <PUBCHEM_EXACT_MASS>
176.032088

> <PUBCHEM_MOLECULAR_FORMULA>
C6H8O6

> <PUBCHEM_MOLECULAR_WEIGHT>
176.12412

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1(C2C(C(C(=O)O2)O)OC1O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
[C@@H]12[C@@H]([C@H](C(=O)O1)O)OC([C@@H]2O)O

> <PUBCHEM_CACTVS_TPSA>
96.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
176.032088

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  17  3
9  3  6
10  4  6
7  13  6
8  14  6

$$$$