69232688
  -OEChem-05132413272D

 33 33  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
    2.8660   -3.3450    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
    2.0000   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8450    0.0000 C   0  0  3  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
    4.5981   -0.3450    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    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3450    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
    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    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6550    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
    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
    5.2087   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.7624    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
    3.9781   -3.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -3.3450    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
    6.5422    2.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.7627    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
    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
    2.3291   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 33  1  0  0  0  0
  3 13  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 16  1  0  0  0  0
 11 25  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69232688

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
275

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgNJjKENR6CeSCkwBELqYeKyLCOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-propanoylphenoxy)butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3-(1-oxopropyl)phenoxy]butanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3-propanoylphenoxy)butanoic acid

> <PUBCHEM_IUPAC_NAME>
2-(3-propanoylphenoxy)butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-propanoylphenoxy)butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-propionylphenoxy)butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16O4/c1-3-11(14)9-6-5-7-10(8-9)17-12(4-2)13(15)16/h5-8,12H,3-4H2,1-2H3,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
MFPHGPIAMKUYLF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
236.10485899

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16O4

> <PUBCHEM_MOLECULAR_WEIGHT>
236.26

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

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

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
236.10485899

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
11  16  8
14  16  8
5  6  3
7  11  8
7  9  8
8  14  8
8  9  8

$$$$