167812
 OpenBabel05082101102D

 39 41  0  0  1  0  0  0  0  0999 V2000
    3.9916    0.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8209    2.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984   -0.9551    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1974   -0.5212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9624   -1.9398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9994   -0.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -1.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842   -2.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5984    1.2355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9749    0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2219    0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984    1.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840   -2.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8770   -0.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4916    1.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316   -0.1524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5481   -1.7363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1374   -1.1257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6194   -0.5212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105   -0.7694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0006   -1.5915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4105   -2.3518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579   -2.7117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3294    1.7941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2548   -3.0795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1314   -3.0614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1132   -2.1848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380    1.2807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    0.8142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620    0.0718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3665    2.6322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4225   -0.4785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2987   -0.5113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3315    0.3649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0840    1.4490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    2.2242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8991    1.8145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 33  1  0  0  0  0
  3  1  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  6  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  6  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9  2  1  1  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
167812

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
430

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAaIAAAAgAAAABAAAAECAAAAAGgAACAAADUSAgAACCAAABgCAAiBCAAAAAAAgAAAACAAAAAgQBAIAIQACUAAEwAAMMAPAwPAOgAAAAAAAAAAAAAAAAAAAAQAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2S,5S,8R)-9-isopropylidene-2,6-dimethyl-11-oxatricyclo[6.2.1.01,5]undec-6-en-8-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(1S,2S,5S,8R)-2,6-dimethyl-9-propan-2-ylidene-11-oxatricyclo[6.2.1.01,5]undec-6-en-8-ol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>S</I>,5<I>S</I>,8<I>R</I>)-2,6-dimethyl-9-propan-2-ylidene-11-oxatricyclo[6.2.1.0<SUP>1,5</SUP>]undec-6-en-8-ol

>  <PUBCHEM_IUPAC_NAME>
(1S,2S,5S,8R)-2,6-dimethyl-9-propan-2-ylidene-11-oxatricyclo[6.2.1.01,5]undec-6-en-8-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2S,5S,8R)-2,6-dimethyl-9-propan-2-ylidene-11-oxatricyclo[6.2.1.01,5]undec-6-en-8-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2S,5S,8R)-9-isopropylidene-2,6-dimethyl-11-oxatricyclo[6.2.1.01,5]undec-6-en-8-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h7,11-12,16H,5-6,8H2,1-4H3/t11-,12-,14-,15+/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
ISFMXVMWEWLJGJ-NZBPQXDJSA-N

>  <PUBCHEM_XLOGP3_AA>
2.2

>  <PUBCHEM_EXACT_MASS>
234.16198

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H22O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
234.33

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2C13CC(=C(C)C)C(O3)(C=C2C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1CC[C@@H]2[C@]13CC(=C(C)C)[C@](O3)(C=C2C)O

>  <PUBCHEM_CACTVS_TPSA>
29.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
234.16198

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <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  5
9  2  5
4  18  6
5  13  5

$$$$
