5355858
 OpenBabel05082101102D

 45 45  0  0  1  0  0  0  0  0999 V2000
    4.5981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7881   -0.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7181    0.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  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 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 11  2  0  0  0  0
  7 29  1  0  0  0  0
  8  9  2  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  2  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  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 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5355858

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
396

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADESAmAAyCIAABACIAiDSCAACAAAgAAAIiAAAAMgIJCKAMRCCMAAkgAAIqYcAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1,5-dimethyl-1-vinyl-hex-4-enyl) (E)-3-phenylprop-2-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-phenyl-2-propenoic acid 3,7-dimethylocta-1,6-dien-3-yl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3,7-dimethylocta-1,6-dien-3-yl (<I>E</I>)-3-phenylprop-2-enoate

>  <PUBCHEM_IUPAC_NAME>
3,7-dimethylocta-1,6-dien-3-yl (E)-3-phenylprop-2-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,7-dimethylocta-1,6-dien-3-yl (E)-3-phenylprop-2-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-phenylacrylic acid (1,5-dimethyl-1-vinyl-hex-4-enyl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H24O2/c1-5-19(4,15-9-10-16(2)3)21-18(20)14-13-17-11-7-6-8-12-17/h5-8,10-14H,1,9,15H2,2-4H3/b14-13+

>  <PUBCHEM_IUPAC_INCHIKEY>
DPFUEXLIKDHJNB-BUHFOSPRSA-N

>  <PUBCHEM_XLOGP3_AA>
5.4

>  <PUBCHEM_EXACT_MASS>
284.17763

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H24O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
284.4

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

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

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.17763

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <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>
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8
3  6  3

$$$$
