999
  -OEChem-02210611432D

 18 18  0     0  0  0  0  0  0999 V2000
    2.8660   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 16  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
999

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwcMAAAAAAAAAAAAAAAAAAAAAAADAAAAAAAAABAAAAGgAAAAAIAACAAAwACDAAmAACAIDSIAKIAAIACAAAIAAAAYgIIAiIABAVgDIkAGCAiAgBwKDIiAcAAACOAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-phenylacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-phenylacetic acid

> <PUBCHEM_IUPAC_NAME>
2-phenylacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-phenylethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-phenylacetic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/f/h9H

> <PUBCHEM_CACTVS_XLOGP>
1.635

> <PUBCHEM_OPENEYE_MF>
C8H8O2

> <PUBCHEM_OPENEYE_MW>
136.148

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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_SUBSTANCE_ID>
9297

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C07086

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.2.1.5
Is a reactant or product of enzyme EC 1.2.1.39
Is a reactant or product of enzyme EC 1.14.13.-
Is a reactant or product of enzyme EC 3.5.1.4
Is a reactant or product of enzyme EC 6.2.1.30

> <PUBCHEM_SUBSTANCE_SYNONYM>
103-82-2
Benzeneacetiic acid
Benzylformic acid
C07086
Phenylacetate
Phenylacetic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
103-82-2

> <PUBCHEM_XREF_EXT_ID>
C07086

> <PUBCHEM_GENBANK_PROTEIN_ID>
2392056
2392057
8569422
8569423
8569424
8569425
8569426
8569427
8569428
8569429

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C07086

> <PUBCHEM_CID_ASSOCIATIONS>
999  1

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  13  8
12  14  8
13  14  8
9  10  8
9  11  8

$$$$