99870
 OpenBabel05082101102D

 31 31  0  0  1  0  0  0  0  0999 V2000
    3.8660    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0000    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    1.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    0.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220    0.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    1.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
99870

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
145

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADhSgmAIyAIAAAgCAAiBCAAACAAAgAAAIiAAAAIgIMCKAERCAYAAkgAAIiAeAwOAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methyl-4-phenyl-pentan-2-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
4-methyl-4-phenyl-2-pentanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-methyl-4-phenylpentan-2-ol

>  <PUBCHEM_IUPAC_NAME>
4-methyl-4-phenylpentan-2-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methyl-4-phenyl-pentan-2-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methyl-4-phenyl-pentan-2-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18O/c1-10(13)9-12(2,3)11-7-5-4-6-8-11/h4-8,10,13H,9H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
NCYQVRNLBAYSLE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.2

>  <PUBCHEM_EXACT_MASS>
178.135765

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H18O

>  <PUBCHEM_MOLECULAR_WEIGHT>
178.27

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CC(C)(C)C1=CC=CC=C1)O

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
178.135765

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
5  1  3
10  12  8
11  13  8
12  13  8
4  10  8
4  9  8
9  11  8

$$$$
