66705948
  -OEChem-04252416372D

 37 37  0     1  0  0  0  0  0999 V2000
    4.5981    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    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
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0000    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
    5.4641   -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
    4.5981   -2.0000    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
    2.0000   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0841    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8441    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 32  1  0  0  0  0
  3 11  2  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66705948

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
331

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADhSgmAIyDoAABgCIAiDSCAICCAAkIAAIiAFGCMgNJjKENR6CeSCkwBELqYfKyDCPAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-methoxycarbonylphenoxy)-3,3-dimethyl-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3-methoxycarbonylphenoxy)-3,3-dimethylbutanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3-methoxycarbonylphenoxy)-3,3-dimethylbutanoic acid

> <PUBCHEM_IUPAC_NAME>
2-(3-methoxycarbonylphenoxy)-3,3-dimethylbutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-methoxycarbonylphenoxy)-3,3-dimethyl-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-carbomethoxyphenoxy)-3,3-dimethyl-butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18O5/c1-14(2,3)11(12(15)16)19-10-7-5-6-9(8-10)13(17)18-4/h5-8,11H,1-4H3,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
ZIYWIBLTIAEPKD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
266.11542367

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18O5

> <PUBCHEM_MOLECULAR_WEIGHT>
266.29

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

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

> <PUBCHEM_CACTVS_TPSA>
72.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
266.11542367

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
12  13  8
12  14  8
13  15  8
14  16  8
15  17  8
16  17  8
7  11  3

$$$$