95008
 OpenBabel05082101102D

 30 30  0  0  1  0  0  0  0  0999 V2000
    5.4641    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    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
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    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
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   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
    6.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
95008

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
243

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADBSgmAIyCIAABACIAiDSCAACAAAgAAAIiAAACIgJJiKAMRiCMAAkwAEKqAeAwKAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2-acetoxy-2-phenyl-ethyl) acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid (2-acetyloxy-2-phenylethyl) ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2-acetyloxy-2-phenylethyl) acetate

>  <PUBCHEM_IUPAC_NAME>
(2-acetyloxy-2-phenylethyl) acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2-acetyloxy-2-phenyl-ethyl) ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid (2-acetoxy-2-phenyl-ethyl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14O4/c1-9(13)15-8-12(16-10(2)14)11-6-4-3-5-7-11/h3-7,12H,8H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
WCYRXMRSUIXKRC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.5

>  <PUBCHEM_EXACT_MASS>
222.089209

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H14O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
222.24

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

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

>  <PUBCHEM_CACTVS_TPSA>
52.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.089209

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
10  12  8
11  12  8
5  7  3
6  8  8
6  9  8
8  10  8
9  11  8

$$$$
