440244
 OpenBabel05082101102D

 36 36  0  0  1  0  0  0  0  0999 V2000
    3.3660    0.3655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.9636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.5005    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0000   -2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2340   -0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    2.0976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3660    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -1.8929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -2.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.0005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6325    0.1172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7590    0.0408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8354   -0.8327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860    0.3655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -2.3105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835    0.5777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -1.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -0.1905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881    0.0364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2460    1.2315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7460    2.0976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660    1.4776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9860    2.0976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660    2.7176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    3.5005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 27  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  3 36  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  2  3  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 12 26  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
440244

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
352

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAADlSggAICAAAAAgCIAqBSAAAAAAAgAAAICAEAAEgAFBIAAQAAUAAEgAAIEQOKiAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-4-(3-hydroxybut-1-enyl)-3,5,5-trimethyl-cyclohex-2-en-1-one

>  <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-4-(3-hydroxybut-1-enyl)-3,5,5-trimethyl-1-cyclohex-2-enone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-4-(3-hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-2-en-1-one

>  <PUBCHEM_IUPAC_NAME>
4-hydroxy-4-(3-hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-2-en-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,5,5-trimethyl-4-oxidanyl-4-(3-oxidanylbut-1-enyl)cyclohex-2-en-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-4-(3-hydroxybut-1-enyl)-3,5,5-trimethyl-cyclohex-2-en-1-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
KPQMCAKZRXOZLB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.5

>  <PUBCHEM_EXACT_MASS>
224.141244

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H20O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
224.3

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

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

>  <PUBCHEM_CACTVS_TPSA>
57.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
224.141244

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
5  1  3
10  14  1
15  3  3

$$$$
