6438070
 OpenBabel05082101102D

 28 28  0  0  1  0  0  0  0  0999 V2000
    7.1962   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.2269    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  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  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  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  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>
6438070

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
173

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEwAAIAAOIzCDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[(E)-pent-2-enyl]tetrahydropyran-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
6-[(E)-pent-2-enyl]-2-oxanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
6-[(<I>E</I>)-pent-2-enyl]oxan-2-one

>  <PUBCHEM_IUPAC_NAME>
6-[(E)-pent-2-enyl]oxan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[(E)-pent-2-enyl]oxan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[(E)-pent-2-enyl]tetrahydropyran-2-one

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

>  <PUBCHEM_IUPAC_INCHIKEY>
XPPALVZZCMPTIV-ONEGZZNKSA-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=CCC1CCCC(=O)O1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C/CC1CCCC(=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  6  3

$$$$
