5362828
  -OEChem-05302104272D

 41 41  0     1  0  0  0  0  0999 V2000
    6.3301    1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    2.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    2.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  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 16  2  0  0  0  0
 14 17  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
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5362828

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
326

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAGgAAAAAADQSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAAgAABIAAQAAAAAAgAAIAAMJiMCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6Z)-3-isopropyl-6,10-dimethyl-cyclodec-6-ene-1,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(6Z)-6,10-dimethyl-3-propan-2-ylcyclodec-6-ene-1,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>Z</I>)-6,10-dimethyl-3-propan-2-ylcyclodec-6-ene-1,4-dione

> <PUBCHEM_IUPAC_NAME>
(6Z)-6,10-dimethyl-3-propan-2-ylcyclodec-6-ene-1,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6Z)-6,10-dimethyl-3-propan-2-yl-cyclodec-6-ene-1,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6Z)-3-isopropyl-6,10-dimethyl-cyclodec-6-ene-1,4-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24O2/c1-10(2)13-9-14(16)12(4)7-5-6-11(3)8-15(13)17/h6,10,12-13H,5,7-9H2,1-4H3/b11-6-

> <PUBCHEM_IUPAC_INCHIKEY>
KDPFMRXIVDLQKX-WDZFZDKYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
236.177630004

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24O2

> <PUBCHEM_MOLECULAR_WEIGHT>
236.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC=C(CC(=O)C(CC1=O)C(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC/C=C(\CC(=O)C(CC1=O)C(C)C)/C

> <PUBCHEM_CACTVS_TPSA>
34.1

> <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>
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>
3  4  3
6  15  3

$$$$
