15406
 OpenBabel05082101102D

 29 30  0  0  1  0  0  0  0  0999 V2000
    2.9010   -1.6964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6964   -0.1981    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9552    0.7678    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9816    0.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3236   -0.7901    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2186    1.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0953   -0.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3541    0.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4375   -1.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968    1.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9411    0.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7556   -1.2349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5364    2.2828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6054    1.8424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9004   -1.2955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6893   -0.8847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9481    0.0812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5490    0.8476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8387   -1.0036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2771   -1.7629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0364   -1.3245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8817    0.5674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914   -0.1595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183   -0.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0391    1.3248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962    1.5665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546    0.7236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834   -1.7504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  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  0  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  0  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 13  1  0  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>
15406

>  <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>
1,3,3-trimethylnorbornan-2-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
1,3,3-trimethyl-2-bicyclo[2.2.1]heptanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol

>  <PUBCHEM_IUPAC_NAME>
1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
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

>  <PUBCHEM_IUPAC_INCHIKEY>
IAIHUHQCLTYTSF-UHFFFAOYSA-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>
CC1(C2CCC(C2)(C1O)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>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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  3
2  9  3
3  8  3

$$$$
