71430727
 OpenBabel05082101102D

 28 28  0  0  1  0  0  0  0  0999 V2000
    3.7320    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5600    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
    5.4641   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -2.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -2.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    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  8  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 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
M  END
>  <PUBCHEM_COMPOUND_CID>
71430727

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
216

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAADAAADQSAgAACAAAAAACAAgBCAAAAAAAgIAAACAAAAAgAAAIAAQAAAAAEgAAIAAOAwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroperoxy-4-isopropenyl-1-methyl-cyclohexene

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hydroperoxy-1-methyl-4-(1-methylethenyl)cyclohexene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-hydroperoxy-1-methyl-4-prop-1-en-2-ylcyclohexene

>  <PUBCHEM_IUPAC_NAME>
2-hydroperoxy-1-methyl-4-prop-1-en-2-ylcyclohexene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(dioxidanyl)-1-methyl-4-prop-1-en-2-yl-cyclohexene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroperoxy-4-isopropenyl-1-methyl-cyclohexene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)10(6-9)12-11/h9,11H,1,4-6H2,2-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
DFRLEMOBFUQIEQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.6

>  <PUBCHEM_EXACT_MASS>
168.11503

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H16O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
168.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(CC(CC1)C(=C)C)OO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(CC(CC1)C(=C)C)OO

>  <PUBCHEM_CACTVS_TPSA>
29.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
168.11503

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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  9  3

$$$$
