70500569
  -OEChem-04262406372D

 29 29  0     0  0  0  0  0  0999 V2000
    5.4641    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 15  1  0  0  0  0
  2 29  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70500569

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
227

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyCIAAAgCIAqDSCAICAAAgAAAIiAFAAIgIIDKAERCAYAAkgAAIiAeIyOCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-oxo-5-(p-tolyl)pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-(4-methylphenyl)-2-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(4-methylphenyl)-2-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME>
5-(4-methylphenyl)-2-oxopentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(4-methylphenyl)-2-oxidanylidene-pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-keto-5-(p-tolyl)valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14O3/c1-9-5-7-10(8-6-9)3-2-4-11(13)12(14)15/h5-8H,2-4H2,1H3,(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
DIRFCAJKVUYWDP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
206.094294304

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14O3

> <PUBCHEM_MOLECULAR_WEIGHT>
206.24

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

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

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
206.094294304

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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  11  8
10  12  8
6  8  8
6  9  8
8  11  8
9  12  8

$$$$