83367
 OpenBabel05082101102D

 28 28  0  0  0  0  0  0  0  0999 V2000
    4.5981    2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    1.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    2.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    2.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    1.4010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -0.3310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -0.5580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    0.2890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
83367

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
123

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADgCgmAIyAIAAAgCAAiBCAAACAAAgAAAIiAAAAIgIMCKAERCAYAAkgAAIiAeAwOAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2-dimethyl-3-phenyl-propan-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
2,2-dimethyl-3-phenyl-1-propanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,2-dimethyl-3-phenylpropan-1-ol

>  <PUBCHEM_IUPAC_NAME>
2,2-dimethyl-3-phenylpropan-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2-dimethyl-3-phenyl-propan-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-dimethyl-3-phenyl-propan-1-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H16O/c1-11(2,9-12)8-10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
VNGAHMPMLRTSLF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.7

>  <PUBCHEM_EXACT_MASS>
164.120115

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H16O

>  <PUBCHEM_MOLECULAR_WEIGHT>
164.24

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(CC1=CC=CC=C1)CO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(CC1=CC=CC=C1)CO

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
164.120115

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
7  8  8
7  9  8
8  10  8
9  11  8

$$$$
