5338463
 OpenBabel05082101102D

 37 37  0  0  1  0  0  0  0  0999 V2000
    3.7601   -1.1593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5715    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5691   -0.5715    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2601    0.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -0.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144   -0.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    0.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0554    0.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9086   -0.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6517    0.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6028    0.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4438    1.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8541   -1.1839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661   -1.1839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    0.9962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536    0.5085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6490   -1.4870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9233   -1.0678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7029   -0.9021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.2909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.0721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.4702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2486    0.6961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4689    0.5304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6618    0.8957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9265    1.3732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4489    0.6378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0374   -0.7668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4112   -0.3898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1924    0.0082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7943    0.7895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0502    1.6159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3149    2.0934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8373    1.3581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  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
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  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
M  END
>  <PUBCHEM_COMPOUND_CID>
5338463

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
249

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADBSwgAMCCAAABACAAiBCAAAAAAAgAAAACAAAAAgRBAIAIQAiEAAAgAAOIAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-methyl-1,3-dioxolane

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-methyl-1,3-dioxolane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(1<I>E</I>)-2,6-dimethylhepta-1,5-dienyl]-4-methyl-1,3-dioxolane

>  <PUBCHEM_IUPAC_NAME>
2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-methyl-1,3-dioxolane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-methyl-1,3-dioxolane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-methyl-1,3-dioxolane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H22O2/c1-10(2)6-5-7-11(3)8-13-14-9-12(4)15-13/h6,8,12-13H,5,7,9H2,1-4H3/b11-8+

>  <PUBCHEM_IUPAC_INCHIKEY>
DWZRENGNFQNWQZ-DHZHZOJOSA-N

>  <PUBCHEM_XLOGP3_AA>
3.6

>  <PUBCHEM_EXACT_MASS>
210.16198

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H22O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
210.31

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1COC(O1)C=C(C)CCC=C(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1COC(O1)/C=C(\C)/CCC=C(C)C

>  <PUBCHEM_CACTVS_TPSA>
18.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
210.16198

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
3  9  3
4  6  3

$$$$
