84652415
  -OEChem-04232403272D

 26 26  0     0  0  0  0  0  0999 V2000
    5.1350    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431   -1.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231   -0.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    1.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    1.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 25  1  0  0  0  0
  2 12  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  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 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
84652415

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
134

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQSgmAIyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgINyKCERKAcAAlwBEImAeAwPAOwAABAAAIAACAAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(hydroxymethyl)-5-isopropyl-phenol

> <PUBCHEM_IUPAC_CAS_NAME>
2-(hydroxymethyl)-5-propan-2-ylphenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(hydroxymethyl)-5-propan-2-ylphenol

> <PUBCHEM_IUPAC_NAME>
2-(hydroxymethyl)-5-propan-2-ylphenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(hydroxymethyl)-5-propan-2-yl-phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-isopropyl-2-methylol-phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14O2/c1-7(2)8-3-4-9(6-11)10(12)5-8/h3-5,7,11-12H,6H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
XAZMRAYQQJAAJE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
166.099379685

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14O2

> <PUBCHEM_MOLECULAR_WEIGHT>
166.22

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

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

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
166.099379685

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

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

$$$$
