68144
  -OEChem-11060914282D

 25 25  0     0  0  0  0  0  0999 V2000
    4.5981   -0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 14  1  0  0  0  0
  2 25  1  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  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
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 10 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
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
68144

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
209

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADADBmAQwCILAAgCIAiHSGAACAAAgAAAIiIGIAIgKIDKAlTGEIAAglgCYiAcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2-phenylacetyl)amino]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(1-oxo-2-phenylethyl)amino]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[(2-phenylacetyl)amino]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-phenylethanoylamino)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2-phenylacetyl)amino]acetic acid

> <PUBCHEM_NIST_INCHI>
InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)

> <PUBCHEM_NIST_INCHIKEY>
UTYVDVLMYQPLQB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
193.073893

> <PUBCHEM_MOLECULAR_FORMULA>
C10H11NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
193.19924

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

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

> <PUBCHEM_CACTVS_TPSA>
66.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
193.073893

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
2

> <PUBCHEM_SUBSTANCE_ID>
7922

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C05598

> <PUBCHEM_SUBSTANCE_COMMENT>
3DMET: B00803
Is a reactant or product of enzyme EC 2.3.1.-

> <PUBCHEM_SUBSTANCE_SYNONYM>
C05598
Phenylacetylglycine

> <PUBCHEM_XREF_EXT_ID>
C05598

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C05598

> <PUBCHEM_CID_ASSOCIATIONS>
68144  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
12  13  8
6  8  8
6  9  8
8  11  8
9  12  8

$$$$