26447
  DSViewer          3D                             0

 29 29  0  0  0  0  0  0  0  0999 V2000
    1.4869    0.9709    0.3106 O   0  0  0  0  0  0  0  0  0  1
    3.8635    1.0943    0.3051 C   0  0  1  0  0  0  0  0  0  2
    4.9558    0.2554   -0.3859 C   0  0  0  0  0  0  0  0  0  3
    3.7213   -1.8586   -0.0083 C   0  0  2  0  0  0  0  0  0  4
    5.0534   -1.1419    0.2624 C   0  0  0  0  0  0  0  0  0  5
    3.7079    2.4893   -0.3469 C   0  0  0  0  0  0  0  0  0  6
    2.5507   -1.1161    0.6742 C   0  0  0  0  0  0  0  0  0  7
    2.5508    0.3412    0.3105 C   0  0  0  0  0  0  0  0  0  8
    3.7718   -3.3043    0.5171 C   0  0  0  0  0  0  0  0  0  9
    5.0501    3.2418   -0.2738 C   0  0  0  0  0  0  0  0  0 10
    3.2894    2.3447   -1.8273 C   0  0  0  0  0  0  0  0  0 11
    4.1697    1.2224    1.3524 H   0  0  0  0  0  0  0  0  0 12
    4.7090    0.1446   -1.4418 H   0  0  0  0  0  0  0  0  0 13
    5.9148    0.7642   -0.2878 H   0  0  0  0  0  0  0  0  0 14
    3.5597   -1.8710   -1.0957 H   0  0  0  0  0  0  0  0  0 15
    5.8765   -1.7029   -0.1803 H   0  0  0  0  0  0  0  0  0 16
    5.2148   -1.0456    1.3361 H   0  0  0  0  0  0  0  0  0 17
    2.9414    3.0600    0.1965 H   0  0  0  0  0  0  0  0  0 18
    1.6099   -1.5632    0.3530 H   0  0  0  0  0  0  0  0  0 19
    2.6493   -1.2133    1.7553 H   0  0  0  0  0  0  0  0  0 20
    2.8205   -3.7974    0.3173 H   0  0  0  0  0  0  0  0  0 21
    3.9570   -3.2948    1.5912 H   0  0  0  0  0  0  0  0  0 22
    4.5736   -3.8459    0.0153 H   0  0  0  0  0  0  0  0  0 23
    4.9418    4.2245   -0.7327 H   0  0  0  0  0  0  0  0  0 24
    5.8143    2.6751   -0.8059 H   0  0  0  0  0  0  0  0  0 25
    5.3453    3.3588    0.7689 H   0  0  0  0  0  0  0  0  0 26
    3.1835    3.3334   -2.2737 H   0  0  0  0  0  0  0  0  0 27
    2.3379    1.8161   -1.8865 H   0  0  0  0  0  0  0  0  0 28
    4.0511    1.7824   -2.3675 H   0  0  0  0  0  0  0  0  0 29
  1  8  2  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  2  8  1  0  0  0
  2 12  1  0  0  0
  3  5  1  0  0  0
  3 13  1  0  0  0
  3 14  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4  9  1  0  0  0
  4 15  1  0  0  0
  5 16  1  0  0  0
  5 17  1  0  0  0
  6 10  1  0  0  0
  6 11  1  0  0  0
  6 18  1  0  0  0
  7  8  1  0  0  0
  7 19  1  0  0  0
  7 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
 10 25  1  0  0  0
 10 26  1  0  0  0
 11 27  1  0  0  0
 11 28  1  0  0  0
 11 29  1  0  0  0
M  END
> <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-cyclohexanone

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,5R)-5-methyl-2-propan-2-yl-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-cyclohexanone

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

> <PUBCHEM_IUPAC_INCHIKEY>
NFLGAXVYCFJBMK-BDAKNGLRSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
154.136

> <PUBCHEM_MOLECULAR_FORMULA>
C10H18O

> <PUBCHEM_MOLECULAR_WEIGHT>
154.249

> <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>
154.136

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
2  6  6
4  9  5

$$$$
