175948
 OpenBabel05082101102D

 31 31  0  0  0  0  0  0  0  0999 V2000
    5.4641    2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    1.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    2.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    2.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611    1.4010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611   -0.3310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081   -0.5580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    0.2890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  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  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
175948

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
151

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADgCgmAIyAIAAAgCAAiBCAAACAAAgAAAIiAAAAIgIMCKAERCAYAAkgAAIiAeAwOAPAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2-dimethyl-3-(m-tolyl)propan-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
2,2-dimethyl-3-(3-methylphenyl)-1-propanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,2-dimethyl-3-(3-methylphenyl)propan-1-ol

>  <PUBCHEM_IUPAC_NAME>
2,2-dimethyl-3-(3-methylphenyl)propan-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2-dimethyl-3-(3-methylphenyl)propan-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-dimethyl-3-(m-tolyl)propan-1-ol

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

>  <PUBCHEM_IUPAC_INCHIKEY>
FYMOBFDUZIDKMI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.1

>  <PUBCHEM_EXACT_MASS>
178.135765

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H18O

>  <PUBCHEM_MOLECULAR_WEIGHT>
178.27

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

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

>  <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>
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  12  8
11  12  8
7  8  8
7  9  8
8  10  8
9  11  8

$$$$
