1550890
 OpenBabel05082101102D

 36 37  0  0  0  0  0  0  0  0999 V2000
    4.5981    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7500    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
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2 20  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  2  0  0  0  0
  5 21  1  0  0  0  0
  6 13  1  0  0  0  0
  6 22  1  0  0  0  0
  7 14  2  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 16  1  0  0  0  0
 10 27  1  0  0  0  0
 11 17  2  0  0  0  0
 11 28  1  0  0  0  0
 12 19  2  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1550890

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
331

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAAAAAADACgmAIwCIAABACIAiDSCAACAAAgAAAIiAAAAMgIJCKAMRCCMAAggAAIqYcAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(E)-cinnamyl] (E)-3-phenylprop-2-enoate

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

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

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

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-phenylacrylic acid [(E)-cinnamyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-14H,15H2/b12-7+,14-13+

>  <PUBCHEM_IUPAC_INCHIKEY>
NQBWNECTZUOWID-MZXMXVKLSA-N

>  <PUBCHEM_XLOGP3>
4.4

>  <PUBCHEM_EXACT_MASS>
264.11503

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H16O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
264.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C=CCOC(=O)C=CC2=CC=CC=C2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)/C=C/COC(=O)/C=C/C2=CC=CC=C2

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
264.11503

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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>
10  16  8
11  17  8
13  15  8
14  15  8
16  18  8
17  18  8
3  6  8
3  7  8
4  10  8
4  11  8
6  13  8
7  14  8

$$$$
