22559443
 OpenBabel05082101102D

 40 41  0  0  1  0  0  0  0  0999 V2000
    6.0013    1.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    1.3900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7349   -1.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    2.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847    2.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689   -1.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2942   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8249    1.9269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.4151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.4151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4837   -0.4991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3852   -0.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571   -0.1469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.0800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    0.9270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9013   -1.8321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3548   -1.2226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3093    2.5629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424    2.6946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108    1.8277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2796    2.1748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8594    2.9444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0898    2.5242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9498   -2.3495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -0.5023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646   -1.0484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8023   -1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9168   -2.7612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861   -2.6468    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>
22559443

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

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

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

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

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4Z,7Z)-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-QZFXXANLSA-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

$$$$
