-OEChem-11021115572D

  9  8  0     0  0  0  0  0  0999 V2000
    9.2199   -0.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7624    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6099   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9149   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0674    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3050   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
57244114

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
EPA DSSTox

> <PUBCHEM_EXT_DATASOURCE_REGID>
37787

> <PUBCHEM_SUBSTANCE_COMMENT>
Substance included in EPA DSSTox KIERBL: EPA Estrogen Receptor Ki Binding Study (Laws et al.) <a href="http://www.epa.gov/ncct/dsstox/sdf_kierbl.html"target="_blank">[link to DSSTox SDF Download Page]</a>
Structure Shown: tested chemical

> <PUBCHEM_SUBSTANCE_SYNONYM>
124-13-0
Octanal

> <PUBCHEM_GENERIC_REGISTRY_NAME>
124-13-0

> <PUBCHEM_XREF_EXT_ID>
37787

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

> <PUBCHEM_CID_ASSOCIATIONS>
454  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

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