81739
 OpenBabel05082101102D

 28 28  0  0  0  0  0  0  0  0999 V2000
    4.5981    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    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
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    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
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  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
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  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
  8 11  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
81739

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
202

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADACgmAIyCIAABACIAiDSCAACAAAgAAAIiAAAAIgIICKAERCCIAAkwAAIiAeAwKAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-phenylbut-3-enyl acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid 3-phenylbut-3-enyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-phenylbut-3-enyl acetate

>  <PUBCHEM_IUPAC_NAME>
3-phenylbut-3-enyl acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-phenylbut-3-enyl ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid 3-phenylbut-3-enyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14O2/c1-10(8-9-14-11(2)13)12-6-4-3-5-7-12/h3-7H,1,8-9H2,2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
RIKRCGVPSVKZJW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.1

>  <PUBCHEM_EXACT_MASS>
190.09938

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H14O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
190.24

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OCCC(=C)C1=CC=CC=C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OCCC(=C)C1=CC=CC=C1

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
190.09938

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
10  12  8
11  12  8
5  7  8
5  8  8
7  10  8
8  11  8

$$$$
