220050
 OpenBabel05082101102D

 32 33  0  0  1  0  0  0  0  0999 V2000
    2.9962   -2.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915   -0.6788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3137    1.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0503    0.2871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4188   -1.2708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1905   -1.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768   -0.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4493   -0.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5327   -1.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4182    2.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4002    1.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2703    1.1082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8508   -1.7156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9955   -1.7762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7844   -1.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825    0.2577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910   -0.5343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0432   -0.3995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6442    0.3669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338   -1.4842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3722   -2.2436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1316   -1.8052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0348    2.1995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4831    2.8809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8016    2.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6524    2.2429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8338    1.9287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1480    1.1101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460   -1.6466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824   -2.3183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540   -2.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  1  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  1  0  0  0
  5  1  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  6  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
220050

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
197

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAYMAAAAwAAAAAAAAAAAAAAAAGgAAAAAADxSggAICAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAEAAAAAAGAwPAPgAAAAAAAAACAAAIAABAAAYAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2S,4R)-2-methoxy-1,7,7-trimethyl-norbornane

>  <PUBCHEM_IUPAC_CAS_NAME>
(1S,2S,4R)-2-methoxy-1,7,7-trimethylbicyclo[2.2.1]heptane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>S</I>,4<I>R</I>)-2-methoxy-1,7,7-trimethylbicyclo[2.2.1]heptane

>  <PUBCHEM_IUPAC_NAME>
(1S,2S,4R)-2-methoxy-1,7,7-trimethylbicyclo[2.2.1]heptane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2S,4R)-2-methoxy-1,7,7-trimethyl-bicyclo[2.2.1]heptane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2S,4R)-2-methoxy-1,7,7-trimethyl-norbornane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H20O/c1-10(2)8-5-6-11(10,3)9(7-8)12-4/h8-9H,5-7H2,1-4H3/t8-,9+,11-/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
ZRHVOKYSOWTPIG-WCABBAIRSA-N

>  <PUBCHEM_XLOGP3>
3.3

>  <PUBCHEM_EXACT_MASS>
168.151415

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H20O

>  <PUBCHEM_MOLECULAR_WEIGHT>
168.28

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2CCC1(C(C2)OC)C)C

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

>  <PUBCHEM_CACTVS_TPSA>
9.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
168.151415

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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  5
2  9  5
4  13  5

$$$$
