439711
 OpenBabel05082101102D

 29 30  0  0  1  0  0  0  0  0999 V2000
    6.2448    0.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3649    0.7785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6237   -0.1874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9964   -0.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3385    0.1602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1015    1.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9660    0.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2248   -0.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1061    1.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8711   -1.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8056   -1.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8437   -1.0085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2973    0.7789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7837    2.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7147    1.8530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3720    0.0919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710    0.8582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197   -1.2848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6308   -0.8740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072    1.5839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9456    2.3433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050    1.9049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1716   -0.7220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4133   -1.5649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5705   -1.8065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4142   -1.8794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6873   -2.3697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1970   -1.6428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    1.2005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  6  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  1  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
439711

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
185

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAYMAAAAwAAAAAAAAAAAAAAAAGgAACAAADxSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwPAPgAAAAAAAAACAAAYAADAAAYAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2S,4R)-1,3,3-trimethylnorbornan-2-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>S</I>,4<I>R</I>)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol

>  <PUBCHEM_IUPAC_NAME>
(1S,2S,4R)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2S,4R)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2S,4R)-1,3,3-trimethylnorbornan-2-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
IAIHUHQCLTYTSF-MRTMQBJTSA-N

>  <PUBCHEM_XLOGP3_AA>
2.5

>  <PUBCHEM_EXACT_MASS>
154.135765

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H18O

>  <PUBCHEM_MOLECULAR_WEIGHT>
154.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2CCC(C2)(C1O)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H](C1)C([C@H]2O)(C)C

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.135765

>  <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>
5  1  6
2  9  6
3  12  5

$$$$
