66653136
  -OEChem-04252410472D

 28 28  0     1  0  0  0  0  0999 V2000
    3.7320   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -2.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -1.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6  0  0  0
  1  7  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  2  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66653136

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
263

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyDoAABgCIAiDSCAICCAAkIAAIiAFGCMgNJjKENR6CeSCkwBELqYfKyDCOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-(3-methoxycarbonylphenoxy)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-(3-methoxycarbonylphenoxy)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-(3-methoxycarbonylphenoxy)propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2R)-2-(3-methoxycarbonylphenoxy)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-(3-methoxycarbonylphenoxy)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-(3-carbomethoxyphenoxy)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H12O5/c1-7(10(12)13)16-9-5-3-4-8(6-9)11(14)15-2/h3-7H,1-2H3,(H,12,13)/t7-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WIOILLKHZDPTOT-SSDOTTSWSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
224.06847348

> <PUBCHEM_MOLECULAR_FORMULA>
C11H12O5

> <PUBCHEM_MOLECULAR_WEIGHT>
224.21

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](C(=O)O)OC1=CC=CC(=C1)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
72.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
224.06847348

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  1  6
11  13  8
12  13  8
7  11  8
7  8  8
8  9  8
9  12  8

$$$$