5370052
 OpenBabel05082101102D

 35 35  0  0  1  0  0  0  0  0999 V2000
    3.8660   -3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0000   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.1900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8660    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -1.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -2.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    0.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    0.5930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -0.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -0.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    3.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560    2.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 14  1  0  0  0  0
  2 35  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  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  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 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5370052

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
311

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAICAEAAEgAFBIAAQAAEAAAgAAIEQMIiAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(<I>E</I>)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,10,12,14H,8H2,1-4H3/b6-5+

>  <PUBCHEM_IUPAC_INCHIKEY>
MDCGEAGEQVMWPE-AATRIKPKSA-N

>  <PUBCHEM_XLOGP3_AA>
1.6

>  <PUBCHEM_EXACT_MASS>
208.14633

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H20O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
208.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=O)CC(C1C=CC(C)O)(C)C

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

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
208.14633

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <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>
14  2  3
4  10  3

$$$$
