71382552
  -OEChem-05112410382D

 39 39  0     0  0  0  0  0  0999 V2000
    5.4641    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6550    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
    3.7320   -1.1550    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
    5.8301    3.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    1.4790    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
    7.1962    2.8450    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
    2.0000   -4.1550    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   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -4.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -3.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    3.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201    3.7480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932    2.9010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932    1.1690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401    0.9420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    1.7890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.6919    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
    6.8671   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3 15  1  0  0  0  0
  3 39  1  0  0  0  0
  4 15  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 17  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
  9 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  2  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 16 19  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71382552

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
322

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADESAmAAyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgNJjKENR6CeSCkwBELqYeKyPCOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-2-(3-pentanoylphenoxy)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-2-[3-(1-oxopentyl)phenoxy]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-2-(3-pentanoylphenoxy)propanoic acid

> <PUBCHEM_IUPAC_NAME>
2-methyl-2-(3-pentanoylphenoxy)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-2-(3-pentanoylphenoxy)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-2-(3-valerylphenoxy)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20O4/c1-4-5-9-13(16)11-7-6-8-12(10-11)19-15(2,3)14(17)18/h6-8,10H,4-5,9H2,1-3H3,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
QMGLDGWIAFDIGR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
264.13615911

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20O4

> <PUBCHEM_MOLECULAR_WEIGHT>
264.32

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

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

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
264.13615911

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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
11  18  8
16  19  8
18  19  8
9  14  8
9  16  8

$$$$