325
  -OEChem-08010816272D

 25 25  0     0  0  0  0  0  0999 V2000
    2.0000   -2.1900    0.0000 O   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
    2.8660    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.8100    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
    2.8660   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6900    0.0000 C   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
    4.0421    2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4221    3.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1200    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
    1.4631   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -2.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -1.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  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 12  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
325

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
101

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCgmAIyAIAAAgCAAiBCAAACAAAgAAAIiAAACIgINiKAERCAcAAkwAEImAeAwPAOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-isopropylphenyl)methanol

> <PUBCHEM_IUPAC_CAS_NAME>
(4-isopropylphenyl)methanol

> <PUBCHEM_IUPAC_NAME>
(4-propan-2-ylphenyl)methanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-propan-2-ylphenyl)methanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-isopropylphenyl)methanol

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

> <PUBCHEM_CACTVS_XLOGP>
2.6

> <PUBCHEM_EXACT_MASS>
150.104465

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14O

> <PUBCHEM_MOLECULAR_WEIGHT>
150.21756

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

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

> <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_SUBSTANCE_ID>
15140990

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
Thomson Pharma

> <PUBCHEM_EXT_DATASOURCE_REGID>
00394981

> <PUBCHEM_XREF_EXT_ID>
00394981

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.thomson-pharma.com/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.thomson-pharma.com/report/chemistry?ch=TS00394981

> <PUBCHEM_CID_ASSOCIATIONS>
325  1

> <PUBCHEM_BONDANNOTATIONS>
3  6  8
3  7  8
6  9  8
7  10  8
8  10  8
8  9  8

$$$$