94354
 OpenBabel05082101102D

 40 41  0  0  1  0  0  0  0  0999 V2000
    6.2323    2.6653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320    1.6648    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3660    2.1648    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2320    0.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    1.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0981    1.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660   -0.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -0.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -1.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -2.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560    2.7017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6907    0.2477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6201    0.7642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2880    1.0822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3395    2.2637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7881    0.6279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6350    0.8548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4081    1.7018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0145   -1.0352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4855   -0.4580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    2.2754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174    1.8769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5616   -0.4948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -0.0672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174   -2.0113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077   -2.4098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250   -0.5347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250   -1.3318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.7988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631   -2.9753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -3.2022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5369   -2.3553    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  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  2  3  0  0  0
  9 15  1  0  0  0  0
 10 11  2  3  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 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 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
94354

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
313

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADFSggAICAAAABACAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQACAAAEgAAIAAOAwMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1,5,9-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene

>  <PUBCHEM_IUPAC_CAS_NAME>
1,5,9-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1,5,9-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene

>  <PUBCHEM_IUPAC_NAME>
1,5,9-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,5,9-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,5,9-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24O/c1-12-6-4-7-13(2)9-10-14-15(3,16-14)11-5-8-12/h7-8,14H,4-6,9-11H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
PAZWFUGWOAQBJJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.2

>  <PUBCHEM_EXACT_MASS>
220.182715

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H24O

>  <PUBCHEM_MOLECULAR_WEIGHT>
220.35

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCCC2(C(O2)CCC(=CCC1)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CCCC2(C(O2)CCC(=CCC1)C)C

>  <PUBCHEM_CACTVS_TPSA>
12.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.182715

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
10  11  1
2  6  3
3  5  3
9  12  1

$$$$
