10726
  -OEChem-01300816312D

 22 22  0     1  0  0  0  0  0999 V2000
    2.5369    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    1.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  8 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
10726

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
150

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCgmAIwCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIMDaAFRCAYAAl4AEIiAeIyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroxy-2-phenyl-propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxy-2-phenylpropanoic acid

> <PUBCHEM_IUPAC_NAME>
3-hydroxy-2-phenylpropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-hydroxy-2-phenyl-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxy-2-phenyl-propionic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/f/h11H

> <PUBCHEM_CACTVS_XLOGP>
0.5

> <PUBCHEM_EXACT_MASS>
166.062994

> <PUBCHEM_MOLECULAR_FORMULA>
C9H10O3

> <PUBCHEM_MOLECULAR_WEIGHT>
166.1739

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

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

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
166.062994

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_SUBSTANCE_ID>
4633

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C01456

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 3.1.1.10

> <PUBCHEM_SUBSTANCE_SYNONYM>
529-64-6
552-63-6
C01456
Tropate
Tropic acid
alpha-(Hydroxymethyl)phenylacetic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
529-64-6
552-63-6

> <PUBCHEM_XREF_EXT_ID>
C01456

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C01456

> <PUBCHEM_CID_ASSOCIATIONS>
10726  1

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
4  5  3
5  7  8
5  8  8
7  10  8
8  11  8

$$$$