5282110
  DSViewer          3D                             0

 25 25  0  0  0  0  0  0  0  0999 V2000
    4.9552    2.3844   -0.0002 O   0  0  0  0  0  0  0  0  0  1
    3.8372    4.3715   -0.0007 O   0  0  0  0  0  0  0  0  0  2
    2.4988   -1.7595    0.0004 C   0  0  0  0  0  0  0  0  0  3
    2.4968   -0.2980    0.0001 C   0  0  0  0  0  0  0  0  0  4
    1.3418   -2.4221    0.0004 C   0  0  0  0  0  0  0  0  0  5
    3.7651   -2.4974    0.0005 C   0  0  0  0  0  0  0  0  0  6
    3.6444    0.3775    0.0000 C   0  0  0  0  0  0  0  0  0  7
    3.6192    1.8768   -0.0002 C   0  0  0  0  0  0  0  0  0  8
    1.3363   -3.8864    0.0007 C   0  0  0  0  0  0  0  0  0  9
    3.7597   -3.8291    0.0008 C   0  0  0  0  0  0  0  0  0 10
    2.4871   -4.5570    0.0009 C   0  0  0  0  0  0  0  0  0 11
    4.9217    3.7774   -0.0005 C   0  0  0  0  0  0  0  0  0 12
    6.2031    4.5586   -0.0005 C   0  0  0  0  0  0  0  0  0 13
    1.5502    0.2424   -0.0000 H   0  0  0  0  0  0  0  0  0 14
    3.0983    2.2298    0.8898 H   0  0  0  0  0  0  0  0  0 15
    3.0985    2.2295   -0.8905 H   0  0  0  0  0  0  0  0  0 16
    4.5952   -0.1556    0.0002 H   0  0  0  0  0  0  0  0  0 17
    0.3999   -1.8737    0.0003 H   0  0  0  0  0  0  0  0  0 18
    4.7112   -1.9562    0.0005 H   0  0  0  0  0  0  0  0  0 19
    0.3902   -4.4276    0.0008 H   0  0  0  0  0  0  0  0  0 20
    4.7015   -4.3780    0.0009 H   0  0  0  0  0  0  0  0  0 21
    2.4826   -5.6470    0.0010 H   0  0  0  0  0  0  0  0  0 22
    5.9790    5.6252   -0.0007 H   0  0  0  0  0  0  0  0  0 23
    6.7813    4.3092   -0.8903 H   0  0  0  0  0  0  0  0  0 24
    6.7811    4.3095    0.8895 H   0  0  0  0  0  0  0  0  0 25
  1  8  1  0  0  0
  1 12  1  0  0  0
  2 12  2  0  0  0
  3  4  1  0  0  0
  3  5  2  0  0  0
  3  6  1  0  0  0
  4  7  2  0  0  0
  4 14  1  0  0  0
  5  9  1  0  0  0
  5 18  1  0  0  0
  6 10  2  0  0  0
  6 19  1  0  0  0
  7  8  1  0  0  0
  7 17  1  0  0  0
  8 15  1  0  0  0
  8 16  1  0  0  0
  9 11  2  0  0  0
  9 20  1  0  0  0
 10 11  1  0  0  0
 10 21  1  0  0  0
 11 22  1  0  0  0
 12 13  1  0  0  0
 13 23  1  0  0  0
 13 24  1  0  0  0
 13 25  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5282110

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
179

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADACgmAIyCIAABACIAiDSCAACAAAgAAAIiAAAAIgIJCKAMRCCMAAggAAIqAcAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(E)-cinnamyl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(E)-3-phenylprop-2-enyl] ester

> <PUBCHEM_IUPAC_NAME>
[(E)-3-phenylprop-2-enyl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(E)-3-phenylprop-2-enyl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(E)-cinnamyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3/b8-5+

> <PUBCHEM_IUPAC_INCHIKEY>
WJSDHUCWMSHDCR-VMPITWQZSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
176.084

> <PUBCHEM_MOLECULAR_FORMULA>
C11H12O2

> <PUBCHEM_MOLECULAR_WEIGHT>
176.212

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

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

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
176.084

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
10  11  8
3  5  8
3  6  8
5  9  8
6  10  8
9  11  8

$$$$
