57135083
  -OEChem-05062404272D

 31 31  0     0  0  0  0  0  0999 V2000
    3.7320   -2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1550    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
    3.7320    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1550    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
    3.7320   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    2.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    3.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    3.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    3.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    3.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 30  1  0  0  0  0
  3  8  2  0  0  0  0
  4 17  1  0  0  0  0
  4 31  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57135083

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
256

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIwDoAABgCIAqDSCAICCAAkIAAIiAFGCMgNNjKENR6CeSCkwBELqYeKzLDOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14O5/c13-7-1-2-11(14)9-3-5-10(6-4-9)17-8-12(15)16/h3-6,13H,1-2,7-8H2,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
JPVKYAUGLNUTMX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.5

> <PUBCHEM_EXACT_MASS>
238.08412354

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14O5

> <PUBCHEM_MOLECULAR_WEIGHT>
238.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C(=O)CCCO)OCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C(=O)CCCO)OCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
83.8

> <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>
11  14  8
12  15  8
13  14  8
13  15  8
9  11  8
9  12  8

$$$$