125835
 OpenBabel05082101102D

 57 58  0  0  1  0  0  0  0  0999 V2000
    6.0010    4.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.9400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.4400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030    4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051    2.5150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    2.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    3.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    3.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    2.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    5.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    4.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    5.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    5.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -1.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -2.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -2.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -1.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8890   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -3.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -4.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -4.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -3.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -4.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -5.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571   -6.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771   -5.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 49  1  0  0  0  0
  2 13  1  0  0  0  0
  2 52  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  1  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  1  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  1  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  2  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 14 19  2  0  0  0  0
 14 36  1  0  0  0  0
 15 20  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
125835

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
339

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAGgAACAAADxSgmAIyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgINiKCERKAcAAkwBEImAeA4PQPwAABAAAIAACAAAIAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(1,1-dimethylheptyl)-2-[(1R,3S)-3-hydroxycyclohexyl]phenol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(1<I>R</I>,3<I>S</I>)-3-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol

>  <PUBCHEM_IUPAC_NAME>
2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(2-methyloctan-2-yl)-2-[(1R,3S)-3-oxidanylcyclohexyl]phenol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(1,1-dimethylheptyl)-2-[(1R,3S)-3-hydroxycyclohexyl]phenol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H34O2/c1-4-5-6-7-13-21(2,3)17-11-12-19(20(23)15-17)16-9-8-10-18(22)14-16/h11-12,15-16,18,22-23H,4-10,13-14H2,1-3H3/t16-,18+/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
ZWWRREXSUJTKNN-AEFFLSMTSA-N

>  <PUBCHEM_XLOGP3>
6.7

>  <PUBCHEM_EXACT_MASS>
318.25588

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H34O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
318.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC(C)(C)C1=CC(=C(C=C1)C2CCCC(C2)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC(C)(C)C1=CC(=C(C=C1)[C@@H]2CCC[C@@H](C2)O)O

>  <PUBCHEM_CACTVS_TPSA>
40.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.25588

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <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>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
6  1  6
10  13  8
10  14  8
12  16  8
12  19  8
13  16  8
14  19  8
3  24  5

$$$$
