92903
  -OEChem-02070814262D

 20 20  0     1  0  0  0  0  0999 V2000
    4.2690    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -0.1550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  6  0  0  0
  1 19  1  0  0  0  0
  4  2  1  6  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
92903

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
62.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABEAIAAAAAQAAEAAABAAGAQAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2S)-cyclohexane-1,2-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2S)-cyclohexane-1,2-diol

> <PUBCHEM_IUPAC_NAME>
(1R,2S)-cyclohexane-1,2-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2S)-cyclohexane-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2S)-cyclohexane-1,2-diol

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6+

> <PUBCHEM_CACTVS_XLOGP>
0.5

> <PUBCHEM_EXACT_MASS>
116.08373

> <PUBCHEM_MOLECULAR_FORMULA>
C6H12O2

> <PUBCHEM_MOLECULAR_WEIGHT>
116.15828

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(C(C1)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC[C@@H]([C@@H](C1)O)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
116.08373

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
11533927

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChEBI

> <PUBCHEM_EXT_DATASOURCE_REGID>
CHEBI:32329

> <PUBCHEM_SUBSTANCE_SYNONYM>
(1R,2S)-cyclohexane-1,2-diol
1792-81-0
CHEBI:32329
Grandidentol
cis-1,2-Cyclohexanediol
cis-1,2-Dihydroxycyclohexane
cis-Cyclohexane-1,2-diol

> <PUBCHEM_GENERIC_REGISTRY_NAME>
1792-81-0

> <PUBCHEM_XREF_EXT_ID>
CHEBI:32329

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32329

> <PUBCHEM_CID_ASSOCIATIONS>
92903  1

> <PUBCHEM_BONDANNOTATIONS>
3  1  6
4  2  6

$$$$