6019677
 OpenBabel05082101102D

 28 28  0  0  1  0  0  0  0  0999 V2000
    3.7601   -1.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.8899    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2601    0.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -0.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144   -0.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575   -0.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7496    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    1.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661   -1.5022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    0.1901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    0.6778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291   -1.7463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0087   -1.5806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    0.6778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536    0.1901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544    0.0177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7747   -0.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3432   -1.4452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472   -0.3612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    1.3343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1747    0.5763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    1.0169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9535    1.8925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0779    1.9384    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  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  9 10  2  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
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6019677

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
173

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEgAAIAAOKyCCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[(Z)-hex-3-enyl]tetrahydrofuran-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
5-[(Z)-hex-3-enyl]-2-oxolanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
5-[(<I>Z</I>)-hex-3-enyl]oxolan-2-one

>  <PUBCHEM_IUPAC_NAME>
5-[(Z)-hex-3-enyl]oxolan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[(Z)-hex-3-enyl]oxolan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[(Z)-hex-3-enyl]tetrahydrofuran-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h3-4,9H,2,5-8H2,1H3/b4-3-

>  <PUBCHEM_IUPAC_INCHIKEY>
NKNGVPNCSFZRSM-ARJAWSKDSA-N

>  <PUBCHEM_XLOGP3_AA>
2.4

>  <PUBCHEM_EXACT_MASS>
168.11503

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H16O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
168.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCCC1CCC(=O)O1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C\CCC1CCC(=O)O1

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
168.11503

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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  5  3

$$$$
