108312
 OpenBabel05082101102D

 31 31  0  0  1  0  0  0  0  0999 V2000
    5.4641    2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    1.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    0.9031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    3.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 30  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 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  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 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 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
108312

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
116

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCgmAIyAIAAAgCAAiBCAAACAAAgAAAIiAAAAIgIMCKAERCAYAAkgAAIiAeAwOAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methyl-5-phenyl-pentan-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-5-phenyl-1-pentanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-methyl-5-phenylpentan-1-ol

>  <PUBCHEM_IUPAC_NAME>
3-methyl-5-phenylpentan-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyl-5-phenyl-pentan-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methyl-5-phenyl-pentan-1-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18O/c1-11(9-10-13)7-8-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
OXYRENDGHPGWKV-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(CCC1=CC=CC=C1)CCO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCC1=CC=CC=C1)CCO

>  <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>
10  12  8
11  13  8
12  13  8
2  6  3
8  10  8
8  9  8
9  11  8

$$$$
