64473509
  -OEChem-04192422102D

 34 34  0     1  0  0  0  0  0999 V2000
    4.1760   -0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -3.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -3.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -2.4400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3100   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0980   -0.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6994   -1.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9300   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100   -1.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5790    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5790    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2541    2.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6526    3.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6620    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    5.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 26  1  0  0  0  0
  3 10  1  0  0  0  0
  3 34  1  0  0  0  0
  4 10  2  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 19  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 12  2  0  0  0  0
  9 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64473509

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
307

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADESgmAIyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgNJjaENRqCeSCl4BELqYeIzKDOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxy-2-methyl-3-(4-propanoylphenoxy)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-2-methyl-3-[4-(1-oxopropyl)phenoxy]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-hydroxy-2-methyl-3-(4-propanoylphenoxy)propanoic acid

> <PUBCHEM_IUPAC_NAME>
2-hydroxy-2-methyl-3-(4-propanoylphenoxy)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-2-oxidanyl-3-(4-propanoylphenoxy)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxy-2-methyl-3-(4-propionylphenoxy)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16O5/c1-3-11(14)9-4-6-10(7-5-9)18-8-13(2,17)12(15)16/h4-7,17H,3,8H2,1-2H3,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
CXDGSMLNAXGMGR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
252.09977361

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16O5

> <PUBCHEM_MOLECULAR_WEIGHT>
252.26

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

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

> <PUBCHEM_CACTVS_TPSA>
83.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
252.09977361

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  14  8
11  15  8
12  14  8
13  15  8
6  2  3
9  12  8
9  13  8

$$$$