31229
  -OEChem-04150811182D

 18 18  0     0  0  0  0  0  0999 V2000
    2.8660    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3521    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
31229

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
114

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAACASAkAAyDoAABACIACDSCAACCAAgIAAIiAAGCIgMJiKEMRqCOiCkwBEIqAeAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
phenyl acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid phenyl ester

> <PUBCHEM_IUPAC_NAME>
phenyl acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
phenyl ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid phenyl ester

> <PUBCHEM_NIST_INCHI>
InChI=1/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3

> <PUBCHEM_CACTVS_XLOGP>
1.8

> <PUBCHEM_EXACT_MASS>
136.05243

> <PUBCHEM_MOLECULAR_FORMULA>
C8H8O2

> <PUBCHEM_MOLECULAR_WEIGHT>
136.14792

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1=CC=CC=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC1=CC=CC=C1

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
136.05243

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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_SUBSTANCE_ID>
24901952

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
Sigma-Aldrich

> <PUBCHEM_EXT_DATASOURCE_REGID>
W395803_ALDRICH

> <PUBCHEM_SUBSTANCE_SYNONYM>
Acetic acid phenyl ester
Phenyl acetate
W395803_ALDRICH

> <PUBCHEM_XREF_EXT_ID>
W395803_ALDRICH

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.sigmaaldrich.com?cm_mmc=PubChem-_-public%20database-_-products-_-products

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.sigmaaldrich.com/catalog/search/ProductDetail/ALDRICH/W395803?cm_mmc=PubChem-_-public%20database-_-products-_-products

> <PUBCHEM_CID_ASSOCIATIONS>
31229  1

> <PUBCHEM_BONDANNOTATIONS>
3  4  8
3  5  8
4  6  8
5  7  8
6  8  8
7  8  8

$$$$