6232217
 OpenBabel05082101102D

 33 34  0  0  1  0  0  0  0  0999 V2000
    5.5686    3.6433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6488    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3776    2.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441    2.9865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0677    1.7051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8792    1.8776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4616    2.5244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5484    3.3496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1132    4.1034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3552    4.4409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.7314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.0411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6232217

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
267

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABAAAAGgAAAAAADBSgmAIwCIAABACIAiDSCAACAAAgAAAIiAAAAMgJJCKAMRCCMAAkgAAKqYeAoAgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
tetrahydrofuran-2-ylmethyl (E)-3-phenylprop-2-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-phenyl-2-propenoic acid 2-oxolanylmethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
oxolan-2-ylmethyl (<I>E</I>)-3-phenylprop-2-enoate

>  <PUBCHEM_IUPAC_NAME>
oxolan-2-ylmethyl (E)-3-phenylprop-2-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
oxolan-2-ylmethyl (E)-3-phenylprop-2-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-phenylacrylic acid tetrahydrofurfuryl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16O3/c15-14(17-11-13-7-4-10-16-13)9-8-12-5-2-1-3-6-12/h1-3,5-6,8-9,13H,4,7,10-11H2/b9-8+

>  <PUBCHEM_IUPAC_INCHIKEY>
QCMSQCLNALBZOD-CMDGGOBGSA-N

>  <PUBCHEM_XLOGP3_AA>
2.6

>  <PUBCHEM_EXACT_MASS>
232.109944

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H16O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
232.27

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(OC1)COC(=O)C=CC2=CC=CC=C2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(OC1)COC(=O)/C=C/C2=CC=CC=C2

>  <PUBCHEM_CACTVS_TPSA>
35.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
232.109944

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
11  13  8
11  14  8
13  15  8
14  16  8
15  17  8
16  17  8
4  8  3

$$$$
