12053
 OpenBabel05082101102D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.0000    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  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
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  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  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12053

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
101

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADESAmAAyAIAAAgCAAiBCAAACAAAgAAAIiAAACIgIJiKAERCAcAAkwAEImAeAwOAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-phenylpropan-2-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-phenyl-2-propanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-phenylpropan-2-ol

>  <PUBCHEM_IUPAC_NAME>
2-phenylpropan-2-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-phenylpropan-2-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-phenylpropan-2-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H12O/c1-9(2,10)8-6-4-3-5-7-8/h3-7,10H,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
BDCFWIDZNLCTMF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.8

>  <PUBCHEM_EXACT_MASS>
136.088815

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H12O

>  <PUBCHEM_MOLECULAR_WEIGHT>
136.19

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

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

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
136.088815

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

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

$$$$
