5352470
 OpenBabel05082101102D

 40 41  0  0  1  0  0  0  0  0999 V2000
    4.7539   -0.3366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0131   -1.3029    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7202   -0.5958    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7202    0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131   -1.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9558    1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3060   -2.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3060   -2.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386    1.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7615    2.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0897    0.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2237    1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -0.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3577    0.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8340   -0.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2930   -0.8331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3241    0.2638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9937    0.9606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1736   -0.7040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4762   -0.9929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8676   -1.5716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8676   -2.4484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7444   -2.4484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676   -2.4484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444   -2.4484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1244    1.1658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2240    2.0370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3529    2.1366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3697    2.1304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6410    2.6182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1533    1.8896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1975   -0.0815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2237    1.6491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477    1.0660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208    0.2191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6998   -1.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4393   -0.6876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9682    0.0519    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  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  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  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  2  0  0  0  0
 11 33  1  0  0  0  0
 12 14  2  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  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>
5352470

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
324

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADlSggAICAAAABACAAiBCAAAAAAAgAAAICAAAAAgAAAIAAQACAAAEgAAIAAOAgMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(4E,7E)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene

>  <PUBCHEM_IUPAC_CAS_NAME>
(4E,7E)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>E</I>,7<I>E</I>)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene

>  <PUBCHEM_IUPAC_NAME>
(4E,7E)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4E,7E)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4E,7E)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24O/c1-12-7-5-9-14(2,3)11-13-15(4,16-13)10-6-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5+,12-8+

>  <PUBCHEM_IUPAC_INCHIKEY>
RKQDKXOBRXTSFS-PIHCAMFYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.9

>  <PUBCHEM_EXACT_MASS>
220.182715

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H24O

>  <PUBCHEM_MOLECULAR_WEIGHT>
220.35

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCCC2(C(O2)CC(C=CC1)(C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C/C/1=C\CCC2(C(O2)CC(/C=C/C1)(C)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>
2

>  <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>
2  7  3
3  4  3

$$$$
