61516
 OpenBabel05082101102D

 31 31  0  0  1  0  0  0  0  0999 V2000
    3.7320    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    0.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.8070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6244    2.2056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120    1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    0.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951    0.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420    0.1920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690    1.0390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  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
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  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 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  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 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 28  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>
61516

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
138

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADESAmAAyAIAAAgCAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAYAAkgAAIiAeAwOAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHIKEY>
AEJRTNBCFUOSEM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3

>  <PUBCHEM_EXACT_MASS>
178.135765

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H18O

>  <PUBCHEM_MOLECULAR_WEIGHT>
178.27

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)(CCC1=CC=CC=C1)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)(CCC1=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>
2  1  3
10  12  8
11  13  8
12  13  8
7  10  8
7  9  8
9  11  8

$$$$
