6434672
 OpenBabel05082101102D

 37 36  0  0  1  0  0  0  0  0999 V2000
    8.0622    0.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.3060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3060    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962   -1.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.2810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.2810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1592   -1.4820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0062   -1.7090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331   -0.8621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0762    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.2810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.2810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    0.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    0.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    1.9630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.2309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.8430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042   -0.3430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.5040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    0.7309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  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 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  0  0  0  0
  7 23  1  0  0  0  0
  8 13  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6434672

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
253

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADESAgAACCAAABACIAiDSCAAAAAAgAAAICAAAAAgABAIAIQACAAAEgAAIIAIAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(E)-1,5-dimethyl-1-vinyl-hept-4-enyl] acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(6E)-3,7-dimethylnona-1,6-dien-3-yl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(6<I>E</I>)-3,7-dimethylnona-1,6-dien-3-yl] acetate

>  <PUBCHEM_IUPAC_NAME>
[(6E)-3,7-dimethylnona-1,6-dien-3-yl] acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(6E)-3,7-dimethylnona-1,6-dien-3-yl] ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(E)-1,5-dimethyl-1-vinyl-hept-4-enyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H22O2/c1-6-11(3)9-8-10-13(5,7-2)15-12(4)14/h7,9H,2,6,8,10H2,1,3-5H3/b11-9+

>  <PUBCHEM_IUPAC_INCHIKEY>
IVSZEHYDOLAREK-PKNBQFBNSA-N

>  <PUBCHEM_XLOGP3_AA>
3.7

>  <PUBCHEM_EXACT_MASS>
210.16198

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H22O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
210.31

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=CCCC(C)(C=C)OC(=O)C)C

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

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
210.16198

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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

$$$$
