244162
  -OEChem-05102417102D

 26 26  0     0  0  0  0  0  0999 V2000
    2.0000    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8450    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
    2.0000   -1.1550    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
    2.0000   -2.1550    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    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2 14  1  0  0  0  0
  2 26  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
244162

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
215

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyCIAAAgCIAqDSCAACAAAkAAAIiAEAAMgIIDKAFRCAYQAkgAAIiYeLyPCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-oxo-4-(p-tolyl)butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-(4-methylphenyl)-4-oxobutanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(4-methylphenyl)-4-oxobutanoic acid

> <PUBCHEM_IUPAC_NAME>
4-(4-methylphenyl)-4-oxobutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(4-methylphenyl)-4-oxidanylidene-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-keto-4-(p-tolyl)butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H12O3/c1-8-2-4-9(5-3-8)10(12)6-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
OEEUWZITKKSXAZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.9

> <PUBCHEM_EXACT_MASS>
192.078644241

> <PUBCHEM_MOLECULAR_FORMULA>
C11H12O3

> <PUBCHEM_MOLECULAR_WEIGHT>
192.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C(=O)CCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C(=O)CCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
192.078644241

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
10  12  8
5  10  8
5  9  8
8  11  8
8  12  8
9  11  8

$$$$