26447
  -OEChem-01170811382D

 29 29  0     1  0  0  0  0  0999 V2000
    2.0000    0.7500    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
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.2500    0.0000 C   0  0  2  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    1.7500    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
    2.8660    0.2500    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
    4.5981    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
    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
    4.2690   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.3326    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
    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
    3.1760    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  1  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
26447

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
149

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAAAAAADQSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiMCOgAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,5R)-2-isopropyl-5-methyl-cyclohexan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,5R)-2-isopropyl-5-methyl-1-cyclohexanone

> <PUBCHEM_IUPAC_NAME>
(2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,5R)-5-methyl-2-propan-2-yl-cyclohexan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,5R)-2-isopropyl-5-methyl-cyclohexan-1-one

> <PUBCHEM_NIST_INCHI>
InChI=1/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1

> <PUBCHEM_CACTVS_XLOGP>
2.8

> <PUBCHEM_EXACT_MASS>
154.135765

> <PUBCHEM_MOLECULAR_FORMULA>
C10H18O

> <PUBCHEM_MOLECULAR_WEIGHT>
154.24932

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC(C(=O)C1)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC[C@H](C(=O)C1)C(C)C

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.135765

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_SUBSTANCE_ID>
614471

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
NIAID

> <PUBCHEM_EXT_DATASOURCE_REGID>
032329

> <PUBCHEM_SUBSTANCE_COMMENT>
NIAID - Anti-HIV/OI Chemical Compound Database
CYCLOHEXANONES

> <PUBCHEM_SUBSTANCE_SYNONYM>
10458-14-7
5-Methyl-2-(1-methylethyl)cyclohexanone
AIDS-032329
AIDS032329
Menthone

> <PUBCHEM_GENERIC_REGISTRY_NAME>
10458-14-7

> <PUBCHEM_XREF_EXT_ID>
032329
AIDS032329

> <PUBCHEM_PUBMED_ID>
7739729

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chemdb.niaid.nih.gov/struct_search/an/an_search.htm

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chemdb.niaid.nih.gov/struct_search/all/url_search.asp?aids_no=032329

> <PUBCHEM_CID_ASSOCIATIONS>
26447  1

> <PUBCHEM_BONDANNOTATIONS>
2  6  6
4  9  5

$$$$