6432955
 OpenBabel05082101102D

 32 32  0  0  0  0  0  0  0  0999 V2000
    4.5981    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 O   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
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    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
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  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
    6.3301    2.0000    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
    5.4641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  2  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  2  0  0  0  0
  7 20  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  2  0  0  0  0
  9 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  2  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6432955

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
271

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADACgmAIyCIAABACIAiDSCAACAAAgAAAIiAEAAMgIJCKAMRCCMAAggAAIqYcAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(E)-cinnamyl] (Z)-2-methylbut-2-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(Z)-2-methyl-2-butenoic acid [(E)-3-phenylprop-2-enyl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(<I>E</I>)-3-phenylprop-2-enyl] (<I>Z</I>)-2-methylbut-2-enoate

>  <PUBCHEM_IUPAC_NAME>
[(E)-3-phenylprop-2-enyl] (Z)-2-methylbut-2-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(E)-3-phenylprop-2-enyl] (Z)-2-methylbut-2-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-2-methylbut-2-enoic acid [(E)-cinnamyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16O2/c1-3-12(2)14(15)16-11-7-10-13-8-5-4-6-9-13/h3-10H,11H2,1-2H3/b10-7+,12-3-

>  <PUBCHEM_IUPAC_INCHIKEY>
KRNURAJANZKGQN-QVSSJFJDSA-N

>  <PUBCHEM_XLOGP3_AA>
3.5

>  <PUBCHEM_EXACT_MASS>
216.11503

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H16O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
216.27

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC=C(C)C(=O)OCC=CC1=CC=CC=C1

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

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
216.11503

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
12  15  8
13  15  8
3  8  8
3  9  8
8  12  8
9  13  8

$$$$
