57164383
  -OEChem-05082423462D

 36 36  0     0  0  0  0  0  0999 V2000
    5.4641    4.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    3.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    3.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  2  0  0  0  0
  3 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4 17  2  0  0  0  0
  5 20  1  0  0  0  0
  5 36  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57164383

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
344

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgNJjKENR6COSCkwBELqYeKzLDOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-(4-acetoxybutanoyl)phenoxy]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-(4-acetyloxy-1-oxobutyl)phenoxy]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-(4-acetyloxybutanoyl)phenoxy]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[4-(4-acetyloxybutanoyl)phenoxy]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-(4-acetyloxybutanoyl)phenoxy]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-(4-acetoxybutanoyl)phenoxy]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16O6/c1-10(15)19-8-2-3-13(16)11-4-6-12(7-5-11)20-9-14(17)18/h4-7H,2-3,8-9H2,1H3,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
CBYHOKTVIDCKTJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.1

> <PUBCHEM_EXACT_MASS>
280.09468823

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16O6

> <PUBCHEM_MOLECULAR_WEIGHT>
280.27

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

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

> <PUBCHEM_CACTVS_TPSA>
89.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
280.09468823

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
11  12  8
11  13  8
12  15  8
13  16  8
14  15  8
14  16  8

$$$$