111418
 OpenBabel05082101102D

 41 43  0  0  1  0  0  0  0  0999 V2000
    3.5883   -2.8146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1219   -2.1308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8988   -0.4416    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7870    1.8729    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1576    0.5243    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5261   -1.0337    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9210    1.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841   -0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2978   -0.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0459    2.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5566    0.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1035   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7978   -1.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3388    3.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0118    3.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9063   -3.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9169   -1.0614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952    2.2504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1436   -0.0956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9067   -1.0066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    1.9129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3781    1.0735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9898    0.4948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983   -0.2972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4843    2.4004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1065    0.3018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7231   -1.9183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2608   -2.1265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -2.3534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3347   -1.5065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7772    3.9844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9004    3.9844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9004    3.1075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1723    2.4988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6107    3.2581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8513    3.6965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5870   -4.0774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015   -3.9191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3959   -2.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7982   -3.7096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  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
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  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 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
111418

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
315

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAwQIAAAAAAAAAAAAAAGgAAAAAADQCwgAMCCAAABACAAiBCAAAAAAAgAAAACAAAAAgRAAIAAQAiAAAEgAAOAAOAwPAOgAAAAAAAAACAAAQAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(8-isopropyl-6-methyl-2-bicyclo[2.2.2]oct-5-enyl)-1,3-dioxolane

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(6-methyl-8-propan-2-yl-2-bicyclo[2.2.2]oct-5-enyl)-1,3-dioxolane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(6-methyl-8-propan-2-yl-2-bicyclo[2.2.2]oct-5-enyl)-1,3-dioxolane

>  <PUBCHEM_IUPAC_NAME>
2-(6-methyl-8-propan-2-yl-2-bicyclo[2.2.2]oct-5-enyl)-1,3-dioxolane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(6-methyl-8-propan-2-yl-2-bicyclo[2.2.2]oct-5-enyl)-1,3-dioxolane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(8-isopropyl-6-methyl-2-bicyclo[2.2.2]oct-5-enyl)-1,3-dioxolane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24O2/c1-9(2)12-8-13-10(3)6-11(12)7-14(13)15-16-4-5-17-15/h6,9,11-15H,4-5,7-8H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
QSWPBUXWYKVPMT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3

>  <PUBCHEM_EXACT_MASS>
236.17763

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H24O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
236.35

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2CC(C1CC2C(C)C)C3OCCO3

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2CC(C1CC2C(C)C)C3OCCO3

>  <PUBCHEM_CACTVS_TPSA>
18.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
236.17763

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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  7  3
4  10  3
5  8  3
6  12  3

$$$$
