70387155
  -OEChem-05092402482D

 29 28  0     1  0  0  0  0  0999 V2000
    7.0749    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.6965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    3.6200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2089    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    4.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6529    4.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    4.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0329    3.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6118    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6118    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6118    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    3.7335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    2.6596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    2.8865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 25  1  0  0  0  0
  2 10  2  0  0  0  0
  3 15  1  0  0  0  0
  3 29  1  0  0  0  0
  4 15  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 16  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  2  0  0  0  0
  9 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 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>
70387155

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
168

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
acetic acid;2-phenylpropanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid;2-phenylpropanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
acetic acid;2-phenylpropanoic acid

> <PUBCHEM_IUPAC_NAME>
acetic acid;2-phenylpropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethanoic acid;2-phenylpropanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid;hydratropic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H10O2.C2H4O2/c1-7(9(10)11)8-5-3-2-4-6-8;1-2(3)4/h2-7H,1H3,(H,10,11);1H3,(H,3,4)

> <PUBCHEM_IUPAC_INCHIKEY>
VJCZCTYNRNFPQY-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
210.08920892

> <PUBCHEM_MOLECULAR_FORMULA>
C11H14O4

> <PUBCHEM_MOLECULAR_WEIGHT>
210.23

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

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

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
210.08920892

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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

$$$$