363707
  -OEChem-10112120542D

 27 27  0     0  0  0  0  0  0999 V2000
    2.6200    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -2.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200    2.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    0.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860    0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540   -0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860   -0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419    0.8716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434    0.1813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5966    0.1813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981    0.8716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434   -0.6034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419   -1.2936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981   -1.2936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5966   -0.6034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831   -1.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7277    2.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0374    1.8670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5123    1.0444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2026    1.4430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831   -2.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7400    2.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 23  1  0  0  0  0
  2  9  1  0  0  0  0
  2 26  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  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 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
363707

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
117

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADFSggAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAFAAAAAAHAwKAOAAAAAAAAAABCAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-hydroxyethyl)cyclohexane-1,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2-hydroxyethyl)cyclohexane-1,4-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2-hydroxyethyl)cyclohexane-1,4-diol

> <PUBCHEM_IUPAC_NAME>
1-(2-hydroxyethyl)cyclohexane-1,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2-hydroxyethyl)cyclohexane-1,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-hydroxyethyl)cyclohexane-1,4-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H16O3/c9-6-5-8(11)3-1-7(10)2-4-8/h7,9-11H,1-6H2

> <PUBCHEM_IUPAC_INCHIKEY>
TWORTZAXDSRCIT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
160.109944368

> <PUBCHEM_MOLECULAR_FORMULA>
C8H16O3

> <PUBCHEM_MOLECULAR_WEIGHT>
160.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(CCC1O)(CCO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(CCC1O)(CCO)O

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
160.109944368

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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

$$$$
