20836197
 OpenBabel05082101102D

 35 34  0  0  1  0  0  0  0  0999 V2000
    4.5981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -0.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -0.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  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
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20836197

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
228

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADwSAgAACAAAAAACIAoBQAAAAAAAgAAAACAEAAEgAAAIAAAAAAAAAgAAIAQIAAAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-3,4,5,6,6-pentamethylhept-3-en-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(Z)-3,4,5,6,6-pentamethyl-3-hepten-2-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-3,4,5,6,6-pentamethylhept-3-en-2-one

>  <PUBCHEM_IUPAC_NAME>
(Z)-3,4,5,6,6-pentamethylhept-3-en-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-3,4,5,6,6-pentamethylhept-3-en-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-3,4,5,6,6-pentamethylhept-3-en-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H22O/c1-8(9(2)11(4)13)10(3)12(5,6)7/h10H,1-7H3/b9-8-

>  <PUBCHEM_IUPAC_INCHIKEY>
IXIYWQIFBRZMNR-HJWRWDBZSA-N

>  <PUBCHEM_XLOGP3_AA>
3.7

>  <PUBCHEM_EXACT_MASS>
182.167065

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H22O

>  <PUBCHEM_MOLECULAR_WEIGHT>
182.3

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(/C(=C(/C)\C(=O)C)/C)C(C)(C)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.167065

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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  8  3

$$$$
