9898975
  -OEChem-05102422572D

 29 30  0     1  0  0  0  0  0999 V2000
    2.5369   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  6  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  1  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  2  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9898975

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
149

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAGgAACAAADRSgmAIwAIAAAgCAAiBCAAACAAAgAAAIiAAAAIgIMCKAERCAYAAkwAEIiAeAwOAOgAAAAAAAAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2R)-2-phenylcyclohexanol

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,2R)-2-phenyl-1-cyclohexanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>R</I>)-2-phenylcyclohexan-1-ol

> <PUBCHEM_IUPAC_NAME>
(1S,2R)-2-phenylcyclohexan-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2R)-2-phenylcyclohexan-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2R)-2-phenylcyclohexanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-3,6-7,11-13H,4-5,8-9H2/t11-,12+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AAIBYZBZXNWTPP-NEPJUHHUSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
176.120115130

> <PUBCHEM_MOLECULAR_FORMULA>
C12H16O

> <PUBCHEM_MOLECULAR_WEIGHT>
176.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(C(C1)C2=CC=CC=C2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC[C@@H]([C@H](C1)C2=CC=CC=C2)O

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
176.120115130

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  1  6
10  12  8
11  13  8
12  13  8
2  8  5
8  10  8
8  9  8
9  11  8

$$$$