163040
  -OEChem-04282423592D

 25 26  0     1  0  0  0  0  0999 V2000
    2.0000   -0.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -1.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320    0.8338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6783    1.1386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6783   -0.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2619    0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220   -1.0114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220    1.6791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908    1.2348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819    0.3338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -1.5088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -2.0411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5956    2.2170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.9762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600   -2.2170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  7  2  1  6  0  0  0
  2 23  1  0  0  0  0
  9  3  1  6  0  0  0
  3 24  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  6  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  6  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
163040

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
258

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAQAAAAAgAAAAAAAAAEAAAAAAGgAACAAADRSwgAMACAAABgCAAiBCAAAACAAgIAAICAAAAAgQFAIAAQAAUAAEwAAIEAPAYAQOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,4aR,5S,7aS)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1,5-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,4aR,5S,7aS)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1,5-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,4<I>a</I><I>R</I>,5<I>S</I>,7<I>a</I><I>S</I>)-7-(hydroxymethyl)-1,4<I>a</I>,5,7<I>a</I>-tetrahydrocyclopenta[c]pyran-1,5-diol

> <PUBCHEM_IUPAC_NAME>
(1R,4aR,5S,7aS)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1,5-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,4aR,5S,7aS)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1,5-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,4aR,5S,7aS)-7-methylol-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1,5-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H12O4/c10-4-5-3-7(11)6-1-2-13-9(12)8(5)6/h1-3,6-12H,4H2/t6-,7+,8+,9+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BACWCXKATFIVFS-JQCXWYLXSA-N

> <PUBCHEM_XLOGP3_AA>
-1.4

> <PUBCHEM_EXACT_MASS>
184.07355886

> <PUBCHEM_MOLECULAR_FORMULA>
C9H12O4

> <PUBCHEM_MOLECULAR_WEIGHT>
184.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=COC(C2C1C(C=C2CO)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)O)O

> <PUBCHEM_CACTVS_TPSA>
69.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
184.07355886

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
7  2  6
9  3  6
5  14  6
6  15  6

$$$$
