82397
 OpenBabel05082101102D

 28 28  0  0  0  0  0  0  0  0999 V2000
    3.7320    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 28  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  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 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
82397

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
162

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACgmAIwCIAABgCIAiDSCAACAAAgAAAIiAEAAIgIMCaAERCCYAAl4AEIiAeAwKAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-phenylethyl 3-hydroxypropanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxypropanoic acid 2-phenylethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-phenylethyl 3-hydroxypropanoate

>  <PUBCHEM_IUPAC_NAME>
2-phenylethyl 3-hydroxypropanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-phenylethyl 3-oxidanylpropanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxypropionic acid phenethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H14O3/c12-8-6-11(13)14-9-7-10-4-2-1-3-5-10/h1-5,12H,6-9H2

>  <PUBCHEM_IUPAC_INCHIKEY>
ASEYDOIBHUMWAV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.5

>  <PUBCHEM_EXACT_MASS>
194.094294

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H14O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
194.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CCOC(=O)CCO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CCOC(=O)CCO

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.094294

>  <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>
11  14  8
12  14  8
5  7  8
5  8  8
7  11  8
8  12  8

$$$$
