1615097
 OpenBabel05082101102D

 34 34  0  0  0  0  0  0  0  0999 V2000
    2.8090    1.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    2.7408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    1.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281    0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770    0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    1.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360   -0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    2.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0339   -0.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870   -1.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0949   -2.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0460   -2.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518   -2.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0564    2.2282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3477    0.2152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    0.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298    1.8956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3164   -0.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8497   -1.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.2528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    3.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    2.8697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6190    0.2942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731   -0.5814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.6273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3478   -0.6787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8544   -2.9704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6356   -2.5723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2376   -1.7911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -2.2801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8910   -3.1557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7666   -3.2016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  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
M  END
>  <PUBCHEM_COMPOUND_CID>
1615097

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
219

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADACwgAMCCAAABACAAiBCAAAAAAAgAAAACAAAAAgRBAIAIQAiEAAAgAAOIAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxolane

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxolane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(1<I>E</I>)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxolane

>  <PUBCHEM_IUPAC_NAME>
2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxolane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxolane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxolane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H20O2/c1-10(2)5-4-6-11(3)9-12-13-7-8-14-12/h5,9,12H,4,6-8H2,1-3H3/b11-9+

>  <PUBCHEM_IUPAC_INCHIKEY>
KSDZVTNRVWBTFN-PKNBQFBNSA-N

>  <PUBCHEM_XLOGP3_AA>
3.2

>  <PUBCHEM_EXACT_MASS>
196.14633

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H20O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
196.29

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(=CC1OCCO1)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC/C(=C/C1OCCO1)/C)C

>  <PUBCHEM_CACTVS_TPSA>
18.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
196.14633

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <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

$$$$
