70594791
  -OEChem-05261305152D

 32 31  0     1  0  0  0  0  0999 V2000
    2.5375    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4035    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    8.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6714    3.6200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.6714    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5375    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5375    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5375    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6714    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    8.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6714    4.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1154    4.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2685    4.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954    3.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2685    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2685    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6714    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    9.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    9.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    7.8931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    8.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    8.9669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 26  1  0  0  0  0
  2 10  2  0  0  0  0
  3 16  1  0  0  0  0
  3 32  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  2  0  0  0  0
  9 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70594791

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
177

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-phenylpropanoic acid;propionic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-phenylpropanoic acid;propanoic acid

> <PUBCHEM_IUPAC_NAME>
2-phenylpropanoic acid;propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-phenylpropanoic acid;propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
hydratropic acid;propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H10O2.C3H6O2/c1-7(9(10)11)8-5-3-2-4-6-8;1-2-3(4)5/h2-7H,1H3,(H,10,11);2H2,1H3,(H,4,5)

> <PUBCHEM_IUPAC_INCHIKEY>
KGMUANBILFFBHZ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
224.104859

> <PUBCHEM_MOLECULAR_FORMULA>
C12H16O4

> <PUBCHEM_MOLECULAR_WEIGHT>
224.25304

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

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

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
224.104859

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
12  13  8
5  7  3
6  8  8
6  9  8
8  11  8
9  12  8

$$$$