12980879
 OpenBabel05082101102D

 32 32  0  0  1  0  0  0  0  0999 V2000
    3.7601    0.8597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    1.4475    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2601    2.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    2.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202    1.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    1.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    1.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144    1.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4223    0.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3733    0.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812   -0.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8381   -1.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0460   -2.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661    0.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    2.5274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    3.0151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    3.0151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536    2.5274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291    0.5910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0087    0.7567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1344    2.4140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6751    1.9134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8026    0.4988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3360   -0.0936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8341    0.6263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1709   -0.9583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5095   -0.9101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632   -1.6681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4395   -2.5429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1749   -3.0205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6524   -2.2851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12980879

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
229

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEwAAIAAOKSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[(2Z,5Z)-octa-2,5-dienyl]tetrahydrofuran-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
5-[(2Z,5Z)-octa-2,5-dienyl]-2-oxolanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
5-[(2<I>Z</I>,5<I>Z</I>)-octa-2,5-dienyl]oxolan-2-one

>  <PUBCHEM_IUPAC_NAME>
5-[(2Z,5Z)-octa-2,5-dienyl]oxolan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[(2Z,5Z)-octa-2,5-dienyl]oxolan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[(2Z,5Z)-octa-2,5-dienyl]tetrahydrofuran-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h3-4,6-7,11H,2,5,8-10H2,1H3/b4-3-,7-6-

>  <PUBCHEM_IUPAC_INCHIKEY>
YNHBLISDDXOUDQ-CWWKMNTPSA-N

>  <PUBCHEM_XLOGP3_AA>
3

>  <PUBCHEM_EXACT_MASS>
194.13068

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H18O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
194.27

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC=CCC1CCC(=O)O1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C\C/C=C\CC1CCC(=O)O1

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.13068

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <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

$$$$
