70390909
  -OEChem-05132420112D

 31 31  0     0  0  0  0  0  0999 V2000
    4.5981   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    3.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -4.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -4.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  2  0  0  0  0
  4 14  1  0  0  0  0
  4 31  1  0  0  0  0
  5 15  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70390909

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
256

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgNNjKENR6CeSCkwBEKqYeIzKDOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-[4-(2-hydroxyacetyl)phenoxy]acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-(2-hydroxy-1-oxoethyl)phenoxy]acetic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-[4-(2-hydroxyacetyl)phenoxy]acetate

> <PUBCHEM_IUPAC_NAME>
ethyl 2-[4-(2-hydroxyacetyl)phenoxy]acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-[4-(2-oxidanylethanoyl)phenoxy]ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-glycoloylphenoxy)acetic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14O5/c1-2-16-12(15)8-17-10-5-3-9(4-6-10)11(14)7-13/h3-6,13H,2,7-8H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
QKEIUWJMVOYAEC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
238.08412354

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14O5

> <PUBCHEM_MOLECULAR_WEIGHT>
238.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)COC1=CC=C(C=C1)C(=O)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)COC1=CC=C(C=C1)C(=O)CO

> <PUBCHEM_CACTVS_TPSA>
72.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
238.08412354

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
6  8  8
6  9  8
7  10  8
7  11  8
8  10  8
9  11  8

$$$$