7531
 OpenBabel05082101102D

 25 25  0  0  0  0  0  0  0  0999 V2000
    4.5981    1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    2.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    0.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    2.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    2.5930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    1.7460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    0.0140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -0.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    0.6340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  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  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7531

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
112

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADESAmAAyAIAAAgCAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAYAAkwAEIiAeAwOAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-1-phenyl-propan-2-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-1-phenyl-2-propanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-1-phenylpropan-2-ol

>  <PUBCHEM_IUPAC_NAME>
2-methyl-1-phenylpropan-2-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-1-phenyl-propan-2-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-1-phenyl-propan-2-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14O/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7,11H,8H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
RIWRBSMFKVOJMN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.2

>  <PUBCHEM_EXACT_MASS>
150.104465

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H14O

>  <PUBCHEM_MOLECULAR_WEIGHT>
150.22

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

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

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
150.104465

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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  11  8
4  7  8
4  8  8
7  9  8
8  10  8
9  11  8

$$$$
