88710
 OpenBabel05082101102D

 28 28  0  0  0  0  0  0  0  0999 V2000
    4.5981    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    2.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    2.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    3.0930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    2.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    0.5140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420    0.2870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    1.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  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 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  2  0  0  0  0
  8 22  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
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
88710

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
132

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADESAmAAyAIAAAgCAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAYAAkwAEIiAeAwOAOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-1-(p-tolyl)propan-2-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-1-(4-methylphenyl)-2-propanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-1-(4-methylphenyl)propan-2-ol

>  <PUBCHEM_IUPAC_NAME>
2-methyl-1-(4-methylphenyl)propan-2-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-1-(4-methylphenyl)propan-2-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-1-(p-tolyl)propan-2-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H16O/c1-9-4-6-10(7-5-9)8-11(2,3)12/h4-7,12H,8H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
LABNAHQUILHURR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.5

>  <PUBCHEM_EXACT_MASS>
164.120115

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H16O

>  <PUBCHEM_MOLECULAR_WEIGHT>
164.24

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

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

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
164.120115

>  <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

$$$$
