4775
  -OEChem-02021014332D

 24 24  0     0  0  0  0  0  0999 V2000
    4.5981    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 24  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
4775

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
137

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACAmAAwCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAERCAYAAkgAAIiAeIyLCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-phenylbutanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-phenylbutanoic acid

> <PUBCHEM_IUPAC_NAME>
4-phenylbutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-phenylbutanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-phenylbutyric acid

> <PUBCHEM_NIST_INCHI>
InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)

> <PUBCHEM_NIST_INCHIKEY>
OBKXEAXTFZPCHS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.4

> <PUBCHEM_EXACT_MASS>
164.08373

> <PUBCHEM_MOLECULAR_FORMULA>
C10H12O2

> <PUBCHEM_MOLECULAR_WEIGHT>
164.20108

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
164.08373

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
56311000

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
EPA DSSTox

> <PUBCHEM_EXT_DATASOURCE_REGID>
43503

> <PUBCHEM_SUBSTANCE_COMMENT>
Substance included in EPA DSSTox ARYEXP: European Bioinformatics Institute (EBI) ArrayExpress Repository for Gene Expression Experiments Structure-Index Locator File <a href="http://www.epa.gov/ncct/dsstox/sdf_aryexp.html"target="_blank">[link to DSSTox SDF Download Page]</a>
Structure Shown: tested chemical
For further information visit the ArrayExpress Repository Microarray Experiment Accession ID E-GEOD-620  <a href="http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-620"target="_blank">Display ArrayExpress Webpage</a>

> <PUBCHEM_SUBSTANCE_SYNONYM>
1821-12-1
4-Phenylbutyric acid
4-phenylbutanoic acid
PBA

> <PUBCHEM_GENERIC_REGISTRY_NAME>
1821-12-1

> <PUBCHEM_XREF_EXT_ID>
43503

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.epa.gov/ncct/dsstox/sdf_aryexp.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-620

> <PUBCHEM_CID_ASSOCIATIONS>
4775  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$