536595
  -OEChem-04232404412D

 41 42  0     1  0  0  0  0  0999 V2000
    3.7320   -1.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0427    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    1.0427    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4920   -0.4920    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4920    1.5774    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.4573    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4804   -1.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4804    2.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3406   -2.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087   -1.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -0.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933    1.6627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0259   -0.8071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0259    1.8925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    2.0176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.0176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0209   -1.1881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.6253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.9350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -0.2902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    1.3756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1004    2.5845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4733    3.1973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605    2.5701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0244   -2.5352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8740   -2.3181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6568   -1.4686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3049   -1.4414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682   -2.2856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9125   -2.5223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2 41  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  2  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
536595

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
319

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACAAAAAGgAADAAADRSggAICAAAAAACAAiBCAAAAAAAgAAAICAAAAAgABAIAAQAAAAAEgAAIAAOAwPAOgAAAAAAAAAAAAAIAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroperoxy-5-isopropyl-8-methyl-3-methylene-2,4,4a,5,8,8a-hexahydro-1H-naphthalene

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroperoxy-8-methyl-3-methylene-5-propan-2-yl-2,4,4a,5,8,8a-hexahydro-1H-naphthalene

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroperoxy-8-methyl-3-methylidene-5-propan-2-yl-2,4,4<I>a</I>,5,8,8<I>a</I>-hexahydro-1<I>H</I>-naphthalene

> <PUBCHEM_IUPAC_NAME>
4-hydroperoxy-8-methyl-3-methylidene-5-propan-2-yl-2,4,4a,5,8,8a-hexahydro-1H-naphthalene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(dioxidanyl)-8-methyl-3-methylidene-5-propan-2-yl-2,4,4a,5,8,8a-hexahydro-1H-naphthalene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroperoxy-5-isopropyl-8-methyl-3-methylene-2,4,4a,5,8,8a-hexahydro-1H-naphthalene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24O2/c1-9(2)12-7-5-10(3)13-8-6-11(4)15(17-16)14(12)13/h5,7,9-10,12-16H,4,6,8H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
DFHGJIJFSPSKJV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
236.177630004

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24O2

> <PUBCHEM_MOLECULAR_WEIGHT>
236.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C=CC(C2C1CCC(=C)C2OO)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C=CC(C2C1CCC(=C)C2OO)C(C)C

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
236.177630004

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
7  1  3
3  5  3
4  8  3
5  9  3
6  14  3

$$$$