69400986
  -OEChem-04242401252D

 30 27  0     1  0  0  0  0  0999 V2000
    2.2690    5.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.6550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4030    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    4.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    3.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    5.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 24  1  0  0  0  0
  2 11  2  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  2  0  0  0  0
 10 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69400986

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
137

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-phenylpropanoic acid;trihydrate

> <PUBCHEM_IUPAC_CAS_NAME>
2-phenylpropanoic acid;trihydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-phenylpropanoic acid;trihydrate

> <PUBCHEM_IUPAC_NAME>
2-phenylpropanoic acid;trihydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-phenylpropanoic acid;trihydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
hydratropic acid;trihydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H10O2.3H2O/c1-7(9(10)11)8-5-3-2-4-6-8;;;/h2-7H,1H3,(H,10,11);3*1H2

> <PUBCHEM_IUPAC_INCHIKEY>
VFKWAMCMVQPPEI-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
204.09977361

> <PUBCHEM_MOLECULAR_FORMULA>
C9H16O5

> <PUBCHEM_MOLECULAR_WEIGHT>
204.22

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

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

> <PUBCHEM_CACTVS_TPSA>
40.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.09977361

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
12  14  8
13  14  8
6  8  3
7  10  8
7  9  8
9  12  8

$$$$