439570
  -OEChem-05050814532D

 25 25  0     1  0  0  0  0  0999 V2000
    2.0000   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3521   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  6  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
439570

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
223

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAiAAAAAAAAAAAAAAAAGgAAAAAADQSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAYMIgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5R)-5-isopropenyl-2-methyl-cyclohex-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(5R)-5-isopropenyl-2-methyl-1-cyclohex-2-enone

> <PUBCHEM_IUPAC_NAME>
(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5R)-2-methyl-5-prop-1-en-2-yl-cyclohex-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5R)-5-isopropenyl-2-methyl-cyclohex-2-en-1-one

> <PUBCHEM_NIST_INCHI>
InChI=1/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m1/s1

> <PUBCHEM_CACTVS_XLOGP>
1.7

> <PUBCHEM_EXACT_MASS>
150.104465

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14O

> <PUBCHEM_MOLECULAR_WEIGHT>
150.21756

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC[C@H](CC1=O)C(=C)C

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
150.104465

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_SUBSTANCE_ID>
4900

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C01767

> <PUBCHEM_SUBSTANCE_COMMENT>
CAS: 6485-40-1
ChEBI: 15400
Is a reactant or product of enzyme EC 1.1.1.243
Is a reactant or product of enzyme EC 1.3.-.-

> <PUBCHEM_SUBSTANCE_SYNONYM>
(-)-Carvone
(4R)-Carvone
6485-40-1
C01767

> <PUBCHEM_GENERIC_REGISTRY_NAME>
6485-40-1

> <PUBCHEM_XREF_EXT_ID>
C01767

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C01767

> <PUBCHEM_CID_ASSOCIATIONS>
439570  1

> <PUBCHEM_BONDANNOTATIONS>
2  5  6

$$$$