439990
  -OEChem-04282423142D

 27 27  0     1  0  0  0  0  0999 V2000
    4.2690    1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350    0.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -0.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -0.5950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  8  2  1  6  0  0  0
  2 20  1  0  0  0  0
  9  3  1  6  0  0  0
  3 21  1  0  0  0  0
 10  4  1  1  0  0  0
  4 22  1  0  0  0  0
 11  5  1  1  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439990

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
158

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAABgAAAAAAAAAAAAAAAAAAAAAAAAABEAIAAAAAQAAFAAADAAHAYAwAAAAAAAAAAAACAAAQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2R,4S,5R)-6-methoxycyclohexane-1,2,3,4,5-pentol

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,2R,4S,5R)-6-methoxycyclohexane-1,2,3,4,5-pentol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>R</I>,4<I>S</I>,5<I>R</I>)-6-methoxycyclohexane-1,2,3,4,5-pentol

> <PUBCHEM_IUPAC_NAME>
(1S,2R,4S,5R)-6-methoxycyclohexane-1,2,3,4,5-pentol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2R,4S,5R)-6-methoxycyclohexane-1,2,3,4,5-pentol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2R,4S,5R)-6-methoxycyclohexane-1,2,3,4,5-pentol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4+,5+,6-,7?

> <PUBCHEM_IUPAC_INCHIKEY>
DSCFFEYYQKSRSV-MVWKSXLKSA-N

> <PUBCHEM_XLOGP3_AA>
-3.2

> <PUBCHEM_EXACT_MASS>
194.07903816

> <PUBCHEM_MOLECULAR_FORMULA>
C7H14O6

> <PUBCHEM_MOLECULAR_WEIGHT>
194.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1C(C(C(C(C1O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1[C@@H]([C@H](C([C@H]([C@@H]1O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.07903816

> <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>
8  2  6
9  3  6
10  4  5
11  5  5

$$$$
