6986
  DSViewer          3D                             0

 29 29  0  0  0  0  0  0  0  0999 V2000
    1.4401    0.8829   -0.5978 O   0  0  0  0  0  0  0  0  0  1
    3.7432    0.9777    0.1115 C   0  0  3  0  0  0  0  0  0  2
    4.8372    0.4248   -0.8433 C   0  0  0  0  0  0  0  0  0  3
    3.8355   -1.7820    0.1002 C   0  0  3  0  0  0  0  0  0  4
    4.9233   -1.1456   -0.8115 C   0  0  0  0  0  0  0  0  0  5
    3.6378    2.5227    0.0134 C   0  0  0  0  0  0  0  0  0  6
    2.4521   -1.2604   -0.3486 C   0  0  0  0  0  0  0  0  0  7
    2.4502    0.2551   -0.2602 C   0  0  0  0  0  0  0  0  0  8
    3.8930   -3.3165   -0.0049 C   0  0  0  0  0  0  0  0  0  9
    5.0006    3.1459    0.3702 C   0  0  0  0  0  0  0  0  0 10
    2.5790    3.0636    1.0016 C   0  0  0  0  0  0  0  0  0 11
    4.0307    0.6922    1.1361 H   0  0  0  0  0  0  0  0  0 12
    4.6068    0.7421   -1.8603 H   0  0  0  0  0  0  0  0  0 13
    5.8021    0.8343   -0.5442 H   0  0  0  0  0  0  0  0  0 14
    4.0101   -1.4888    1.1483 H   0  0  0  0  0  0  0  0  0 15
    4.7944   -1.5235   -1.8257 H   0  0  0  0  0  0  0  0  0 16
    5.9056   -1.4345   -0.4376 H   0  0  0  0  0  0  0  0  0 17
    3.3650    2.8051   -1.0134 H   0  0  0  0  0  0  0  0  0 18
    2.2604   -1.5678   -1.3766 H   0  0  0  0  0  0  0  0  0 19
    1.6783   -1.6664    0.3030 H   0  0  0  0  0  0  0  0  0 20
    3.1280   -3.7540    0.6365 H   0  0  0  0  0  0  0  0  0 21
    4.8755   -3.6664    0.3118 H   0  0  0  0  0  0  0  0  0 22
    3.7161   -3.6174   -1.0376 H   0  0  0  0  0  0  0  0  0 23
    2.5219    4.1487    0.9157 H   0  0  0  0  0  0  0  0  0 24
    2.8605    2.7946    2.0197 H   0  0  0  0  0  0  0  0  0 25
    1.6071    2.6295    0.7670 H   0  0  0  0  0  0  0  0  0 26
    4.9330    4.2317    0.3031 H   0  0  0  0  0  0  0  0  0 27
    5.7586    2.7859   -0.3255 H   0  0  0  0  0  0  0  0  0 28
    5.2759    2.8616    1.3859 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 27  1  0  0  0
 10 28  1  0  0  0
 10 29  1  0  0  0
 11 24  1  0  0  0
 11 25  1  0  0  0
 11 26  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6986

> <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>
2-isopropyl-5-methyl-cyclohexanone

> <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-2-propan-2-yl-1-cyclohexanone

> <PUBCHEM_IUPAC_NAME>
5-methyl-2-propan-2-ylcyclohexan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyl-2-propan-2-yl-cyclohexan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
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

> <PUBCHEM_IUPAC_INCHIKEY>
NFLGAXVYCFJBMK-UHFFFAOYSA-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>
CC1CCC(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>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  3
4  9  3

$$$$
