6987
  DSViewer          3D                             0

 27 27  0  0  0  0  0  0  0  0999 V2000
    1.2829    0.8732   -0.1349 O   0  0  0  0  0  0  0  0  0  1
    3.6564    1.0700    0.2598 C   0  0  3  0  0  0  0  0  0  2
    3.5765    2.5740   -0.1513 C   0  0  0  0  0  0  0  0  0  3
    4.7782    0.3514   -0.4899 C   0  0  0  0  0  0  0  0  0  4
    4.8934   -1.1102   -0.0030 C   0  0  0  0  0  0  0  0  0  5
    2.3699    0.2998   -0.0097 C   0  0  0  0  0  0  0  0  0  6
    3.5676   -1.8300   -0.0949 C   0  0  0  0  0  0  0  0  0  7
    4.9351    3.2426    0.1345 C   0  0  0  0  0  0  0  0  0  8
    2.4944    3.3329    0.6529 C   0  0  0  0  0  0  0  0  0  9
    2.4133   -1.1613   -0.1160 C   0  0  0  0  0  0  0  0  0 10
    3.5487   -3.3292   -0.1525 C   0  0  0  0  0  0  0  0  0 11
    3.8874    1.0084    1.3326 H   0  0  0  0  0  0  0  0  0 12
    3.3563    2.6452   -1.2259 H   0  0  0  0  0  0  0  0  0 13
    4.5601    0.3590   -1.5578 H   0  0  0  0  0  0  0  0  0 14
    5.7211    0.8670   -0.3074 H   0  0  0  0  0  0  0  0  0 15
    5.6238   -1.6328   -0.6207 H   0  0  0  0  0  0  0  0  0 16
    5.2266   -1.1126    1.0349 H   0  0  0  0  0  0  0  0  0 17
    4.8900    4.2940   -0.1493 H   0  0  0  0  0  0  0  0  0 18
    5.7144    2.7443   -0.4421 H   0  0  0  0  0  0  0  0  0 19
    5.1632    3.1632    1.1975 H   0  0  0  0  0  0  0  0  0 20
    2.4707    4.3758    0.3370 H   0  0  0  0  0  0  0  0  0 21
    2.7282    3.2813    1.7163 H   0  0  0  0  0  0  0  0  0 22
    1.5207    2.8772    0.4729 H   0  0  0  0  0  0  0  0  0 23
    1.4797   -1.7152   -0.2146 H   0  0  0  0  0  0  0  0  0 24
    2.5180   -3.6779   -0.2160 H   0  0  0  0  0  0  0  0  0 25
    4.0139   -3.7338    0.7464 H   0  0  0  0  0  0  0  0  0 26
    4.1005   -3.6666   -1.0300 H   0  0  0  0  0  0  0  0  0 27
  1  6  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  6  1  0  0  0
  2 12  1  0  0  0
  3  8  1  0  0  0
  3  9  1  0  0  0
  3 13  1  0  0  0
  4  5  1  0  0  0
  4 14  1  0  0  0
  4 15  1  0  0  0
  5  7  1  0  0  0
  5 16  1  0  0  0
  5 17  1  0  0  0
  6 10  1  0  0  0
  7 10  2  0  0  0
  7 11  1  0  0  0
  8 18  1  0  0  0
  8 19  1  0  0  0
  8 20  1  0  0  0
  9 21  1  0  0  0
  9 22  1  0  0  0
  9 23  1  0  0  0
 10 24  1  0  0  0
 11 25  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6987

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
189

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADQSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMIiEAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-isopropyl-3-methyl-cyclohex-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-6-propan-2-yl-1-cyclohex-2-enone

> <PUBCHEM_IUPAC_NAME>
3-methyl-6-propan-2-ylcyclohex-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyl-6-propan-2-yl-cyclohex-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-isopropyl-3-methyl-cyclohex-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
YSTPAHQEHQSRJD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
152.12

> <PUBCHEM_MOLECULAR_FORMULA>
C10H16O

> <PUBCHEM_MOLECULAR_WEIGHT>
152.233

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=O)C(CC1)C(C)C

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.12

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
8

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
2  3  3

$$$$