4488713
 OpenBabel05082101102D

 29 28  0  0  1  0  0  0  0  0999 V2000
    2.5369    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 29  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  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 12  2  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4488713

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
218

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQSAgAACCAAAAgCIAoDSCAAAAAAgAAAAAAEAAAgAABIAAQAAQAAEgAAAAAGIyCCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-isopropenyl-6-oxo-heptanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
3-(1-methylethenyl)-6-oxoheptanoic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
6-oxo-3-prop-1-en-2-ylheptanoic acid

>  <PUBCHEM_IUPAC_NAME>
6-oxo-3-prop-1-en-2-ylheptanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-oxidanylidene-3-prop-1-en-2-yl-heptanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-ketobutyl)-4-methyl-pent-4-enoic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)

>  <PUBCHEM_IUPAC_INCHIKEY>
NJOIWWRMLFSDTM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.3

>  <PUBCHEM_EXACT_MASS>
184.109944

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H16O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
184.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=C)C(CCC(=O)C)CC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=C)C(CCC(=O)C)CC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
54.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
184.109944

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <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>
4  5  3

$$$$
