251529
 OpenBabel05082101102D

 44 44  0  0  1  0  0  0  0  0999 V2000
    3.7320    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611   -0.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081   -0.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    0.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4081    2.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881    2.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881    1.0791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    3.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    4.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    4.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    3.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 12  2  0  0  0  0
  7 28  1  0  0  0  0
  8 10  2  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
251529

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
346

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADESAmAAyCIAABACIAiDSCAACAAAgAAAIiAEAAIgIJDKANRCCIAAkwAEIqAeIyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1,5-dimethyl-1-vinyl-hex-4-enyl) 2-phenylacetate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-phenylacetic acid 3,7-dimethylocta-1,6-dien-3-yl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3,7-dimethylocta-1,6-dien-3-yl 2-phenylacetate

>  <PUBCHEM_IUPAC_NAME>
3,7-dimethylocta-1,6-dien-3-yl 2-phenylacetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,7-dimethylocta-1,6-dien-3-yl 2-phenylethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-phenylacetic acid (1,5-dimethyl-1-vinyl-hex-4-enyl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24O2/c1-5-18(4,13-9-10-15(2)3)20-17(19)14-16-11-7-6-8-12-16/h5-8,10-12H,1,9,13-14H2,2-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
RROUXOOIXJRTOM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.9

>  <PUBCHEM_EXACT_MASS>
272.17763

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H24O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
272.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(C)(C=C)OC(=O)CC1=CC=CC=C1)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCCC(C)(C=C)OC(=O)CC1=CC=CC=C1)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
272.17763

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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>
13  16  8
13  17  8
16  18  8
17  19  8
18  20  8
19  20  8
3  6  3

$$$$
