10106
 OpenBabel05082101102D

 29 30  0  0  0  0  0  0  0  0999 V2000
    3.2369    1.8108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7147   -0.1378    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9735    0.8282    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3420   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1137   -0.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    0.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4559   -1.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    1.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1630   -1.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900   -1.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7636   -0.9531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765   -1.3037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9187   -1.2351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7076   -0.8243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057    0.7987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142    0.0067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    0.1416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674    0.9079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0175   -0.6653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312    1.6336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3928    2.3930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    1.9546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7246   -2.2492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6014   -2.2492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6014   -1.3724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3295   -0.7636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8911   -1.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505   -1.9614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  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
M  END
>  <PUBCHEM_COMPOUND_CID>
10106

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
164

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAASJAAAAwAAAAAAAAAAAAAAAAGgAAAAAADUSAgAACAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAACAAAEAAAAAAGAwNAOgAAAAAAAAADAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-isopropyl-4-methyl-7-oxabicyclo[2.2.1]heptane

>  <PUBCHEM_IUPAC_CAS_NAME>
1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane

>  <PUBCHEM_IUPAC_NAME>
1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-isopropyl-4-methyl-7-oxabicyclo[2.2.1]heptane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18O/c1-8(2)10-6-4-9(3,11-10)5-7-10/h8H,4-7H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
RFFOTVCVTJUTAD-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>
CC(C)C12CCC(O1)(CC2)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C12CCC(O1)(CC2)C

>  <PUBCHEM_CACTVS_TPSA>
9.2

>  <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>
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

$$$$
