15880
  -OEChem-01250809452D

 18 18  0     0  0  0  0  0  0999 V2000
    2.8660   -2.9050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
15880

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
139

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwMAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIACAAADAKAmCAwCIAAAgCIAiDSCAACAAAgBQAIiAEAAogIIDKBFxCAYAAkwAEIiAeIyKCOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-chlorophenyl)acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-chlorophenyl)acetic acid

> <PUBCHEM_IUPAC_NAME>
2-(4-chlorophenyl)acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-chlorophenyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-chlorophenyl)acetic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)/f/h10H

> <PUBCHEM_CACTVS_XLOGP>
2.1

> <PUBCHEM_EXACT_MASS>
170.013457

> <PUBCHEM_MOLECULAR_FORMULA>
C8H7ClO2

> <PUBCHEM_MOLECULAR_WEIGHT>
170.59298

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CC(=O)O)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1CC(=O)O)Cl

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
170.013457

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
5975

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C03077

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.14.12.9
Is a reactant or product of enzyme EC 3.5.5.5

> <PUBCHEM_SUBSTANCE_SYNONYM>
1878-66-6
4-Chlorophenyl acetate
4-Chlorophenyl acetic acid
4-Chlorophenylacetate
4-Chlorophenylacetic acid
C03077

> <PUBCHEM_GENERIC_REGISTRY_NAME>
1878-66-6

> <PUBCHEM_XREF_EXT_ID>
C03077

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C03077

> <PUBCHEM_CID_ASSOCIATIONS>
15880  1

> <PUBCHEM_BONDANNOTATIONS>
4  6  8
4  7  8
6  8  8
7  9  8
8  10  8
9  10  8

$$$$