5370364
 OpenBabel05082101102D

 27 27  0  0  1  0  0  0  0  0999 V2000
    3.7601   -0.6133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.9255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.0255    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5691   -0.0255    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2601    0.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144    0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    0.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9086    0.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8541   -0.6379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661   -0.6379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    1.5421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536    1.0544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    0.2551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.5262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -0.9242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6490   -0.9410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9233   -0.5219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7029   -0.3562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1344    0.9410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2486    1.2421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4689    1.0764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7170   -0.2040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4982    0.1941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1001    0.9753    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  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5370364

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
132

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSwgAMCCAAABACAACBCAAAAAAAgAAAICAAAAAgRBAAAIQAiEAAAgAAOIAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methyl-2-[(E)-pent-1-enyl]-1,3-dioxolane

>  <PUBCHEM_IUPAC_CAS_NAME>
4-methyl-2-[(E)-pent-1-enyl]-1,3-dioxolane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-methyl-2-[(<I>E</I>)-pent-1-enyl]-1,3-dioxolane

>  <PUBCHEM_IUPAC_NAME>
4-methyl-2-[(E)-pent-1-enyl]-1,3-dioxolane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methyl-2-[(E)-pent-1-enyl]-1,3-dioxolane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methyl-2-[(E)-pent-1-enyl]-1,3-dioxolane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H16O2/c1-3-4-5-6-9-10-7-8(2)11-9/h5-6,8-9H,3-4,7H2,1-2H3/b6-5+

>  <PUBCHEM_IUPAC_INCHIKEY>
WMWBRDXHCMVBJG-AATRIKPKSA-N

>  <PUBCHEM_XLOGP3_AA>
2.1

>  <PUBCHEM_EXACT_MASS>
156.11503

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H16O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
156.22

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC=CC1OCC(O1)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC/C=C/C1OCC(O1)C

>  <PUBCHEM_CACTVS_TPSA>
18.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
156.11503

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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  6  3
4  7  3

$$$$
