439263
  DSViewer          3D                             0

 31 31  0  0  0  0  0  0  0  0999 V2000
    1.9850    0.8168   -1.0543 O   0  0  0  0  0  0  0  0  0  1
    4.2860    1.0928   -0.0072 C   0  0  1  0  0  0  0  0  0  2
    2.8372    0.3888    0.0083 C   0  0  2  0  0  0  0  0  0  3
    5.0635    0.5451   -1.1808 C   0  0  0  0  0  0  0  0  0  4
    4.2913   -1.7886    0.0784 C   0  0  1  0  0  0  0  0  0  5
    2.9189   -1.1864   -0.2135 C   0  0  0  0  0  0  0  0  0  6
    5.2387   -1.0579   -1.0120 C   0  0  0  0  0  0  0  0  0  7
    4.2118    2.6575    0.0157 C   0  0  0  0  0  0  0  0  0  8
    4.7204   -1.6777    1.5942 C   0  0  0  0  0  0  0  0  0  9
    5.6455    3.2166    0.0721 C   0  0  0  0  0  0  0  0  0 10
    3.5215    3.2462   -1.2349 C   0  0  0  0  0  0  0  0  0 11
    4.8315    0.7979    0.8801 H   0  0  0  0  0  0  0  0  0 12
    2.3658    0.6473    0.9661 H   0  0  0  0  0  0  0  0  0 13
    4.5242    0.7563   -2.1042 H   0  0  0  0  0  0  0  0  0 14
    6.0458    1.0160   -1.2173 H   0  0  0  0  0  0  0  0  0 15
    4.2884   -2.8653   -0.1431 H   0  0  0  0  0  0  0  0  0 16
    2.1903   -1.6623    0.4429 H   0  0  0  0  0  0  0  0  0 17
    2.6663   -1.3990   -1.2523 H   0  0  0  0  0  0  0  0  0 18
    5.0376   -1.5146   -1.9811 H   0  0  0  0  0  0  0  0  0 19
    6.2738   -1.2476   -0.7281 H   0  0  0  0  0  0  0  0  0 20
    3.6661    2.9764    0.9149 H   0  0  0  0  0  0  0  0  0 21
    5.7050   -2.1257    1.7273 H   0  0  0  0  0  0  0  0  0 22
    3.9958   -2.2025    2.2168 H   0  0  0  0  0  0  0  0  0 23
    4.7570   -0.6281    1.8861 H   0  0  0  0  0  0  0  0  0 24
    3.5004    4.3334   -1.1610 H   0  0  0  0  0  0  0  0  0 25
    2.5015    2.8671   -1.2998 H   0  0  0  0  0  0  0  0  0 26
    4.0748    2.9539   -2.1274 H   0  0  0  0  0  0  0  0  0 27
    5.6109    4.3059    0.0886 H   0  0  0  0  0  0  0  0  0 28
    6.2003    2.8845   -0.8055 H   0  0  0  0  0  0  0  0  0 29
    6.1416    2.8557    0.9731 H   0  0  0  0  0  0  0  0  0 30
    1.1111    0.3618   -0.9778 H   0  0  0  0  0  0  0  0  0 31
  3  1  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  8  1  0  0  0
  2 12  1  0  0  0
  3  6  1  0  0  0
  3 13  1  0  0  0
  4  7  1  0  0  0
  4 14  1  0  0  0
  4 15  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5  9  1  0  0  0
  5 16  1  0  0  0
  6 17  1  0  0  0
  6 18  1  0  0  0
  7 19  1  0  0  0
  7 20  1  0  0  0
  8 10  1  0  0  0
  8 11  1  0  0  0
  8 21  1  0  0  0
  9 22  1  0  0  0
  9 23  1  0  0  0
  9 24  1  0  0  0
 10 28  1  0  0  0
 10 29  1  0  0  0
 10 30  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>
439263

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
120

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADRSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwPAOgAAAAAAAAACAAAIAABAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,2S,5R)-5-methyl-2-propan-2-yl-1-cyclohexanol

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NOOLISFMXDJSKH-UTLUCORTSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
156.151

> <PUBCHEM_MOLECULAR_FORMULA>
C10H20O

> <PUBCHEM_MOLECULAR_WEIGHT>
156.265

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

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

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
156.151

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  1  6
2  8  6
5  9  5

$$$$
