6436969
 OpenBabel05082101102D

 37 37  0  0  1  0  0  0  0  0999 V2000
    3.1590   -1.5476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1485    0.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3395    0.1508    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6485   -0.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    0.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884    0.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6485   -0.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7363    1.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5607    1.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9086    0.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -0.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    0.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863    1.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2425    0.7632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0420   -0.9292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7133   -1.4169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6795    1.0072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998    0.8415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0129   -1.3019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2378    1.1832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1007    2.0492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2347    1.9120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0623    1.9120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1963    2.0492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    1.1832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1001   -0.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4982    0.6514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7170    1.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7742   -0.8158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0927    1.2067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3574    1.6843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8798    0.9489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    0.3292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.0688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.8501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 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 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6436969

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
318

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAAAIAAQAAAAAAgAAIAYMAAAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-methyl-5-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-3-en-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-methyl-5-(2,2,3-trimethyl-1-cyclopent-3-enyl)-3-penten-2-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3-methyl-5-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-3-en-2-one

>  <PUBCHEM_IUPAC_NAME>
(E)-3-methyl-5-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-3-en-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-methyl-5-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-3-en-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-methyl-5-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-3-en-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H22O/c1-10(12(3)15)6-8-13-9-7-11(2)14(13,4)5/h6-7,13H,8-9H2,1-5H3/b10-6+

>  <PUBCHEM_IUPAC_INCHIKEY>
QQUWZMIGSXXJFV-UXBLZVDNSA-N

>  <PUBCHEM_XLOGP3_AA>
3.2

>  <PUBCHEM_EXACT_MASS>
206.167065

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H22O

>  <PUBCHEM_MOLECULAR_WEIGHT>
206.32

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CCC(C1(C)C)C/C=C(\C)/C(=O)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
206.167065

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
3  6  3

$$$$
