6629
  -OEChem-09272320472D

 23 23  0     0  0  0  0  0  0999 V2000
    3.0000    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2 23  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
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6629

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
115

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAADAAADESAmAAyAIAAAACAAiBCAAACAAAgAAAIiAAACIgIJiKAERCAMAAkwAEIiAeAwOAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1-hydroperoxy-1-methyl-ethyl)benzene

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroperoxypropan-2-ylbenzene

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-hydroperoxypropan-2-ylbenzene

> <PUBCHEM_IUPAC_NAME>
2-hydroperoxypropan-2-ylbenzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(dioxidanyl)propan-2-ylbenzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1-hydroperoxy-1-methyl-ethyl)benzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H12O2/c1-9(2,11-10)8-6-4-3-5-7-8/h3-7,10H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
YQHLDYVWEZKEOX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
152.083729621

> <PUBCHEM_MOLECULAR_FORMULA>
C9H12O2

> <PUBCHEM_MOLECULAR_WEIGHT>
152.19

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

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

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.083729621

> <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_COORDINATE_TYPE>
1
5
255

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

$$$$