23986041
 OpenBabel05082101102D

 60 61  0  0  1  0  0  0  0  0999 V2000
    6.0010    5.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.4400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350    3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.9400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    4.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -6.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051    3.0150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    3.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    4.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    4.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    3.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    5.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    4.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    5.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    5.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -1.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -2.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -2.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -1.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8890   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -2.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -3.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -3.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -2.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -4.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -5.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -5.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -4.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -6.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 50  1  0  0  0  0
  2 13  1  0  0  0  0
  2 55  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 25  1  6  0  0  0
  4  6  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  1  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  6  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  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 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  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 20  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 19  2  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  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 24  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
23986041

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
352

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAGgAACAAADxSgmAIyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgINiKCERKAcAAkwBEImAeA4PQPwAABAAAIAACAAAIAABAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H36O2/c1-4-5-6-7-8-14-22(2,3)18-12-13-20(21(24)16-18)17-10-9-11-19(23)15-17/h12-13,16-17,19,23-24H,4-11,14-15H2,1-3H3/t17-,19+/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
HNMJDLVMIUDJNH-PKOBYXMFSA-N

>  <PUBCHEM_XLOGP3>
7.2

>  <PUBCHEM_EXACT_MASS>
332.27153

>  <PUBCHEM_MOLECULAR_FORMULA>
C22H36O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
332.5

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

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

>  <PUBCHEM_CACTVS_TPSA>
40.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.27153

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <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  5
10  13  8
10  15  8
12  16  8
12  19  8
13  16  8
15  19  8
3  25  6

$$$$
