-OEChem-10201113252D

 33 36  0     1  0  0  0  0  0999 V2000
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    0.0000   -6.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3109   -0.2919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6916   -2.6018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7393   -3.9598    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6097   -4.6198    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7393   -2.6526    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4548   -3.9471    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3125   -4.6198    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0211   -2.2210    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6097   -1.9926    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3125   -5.9397    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4548   -2.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0211   -4.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097   -5.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7699   -3.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4548   -6.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4526   -0.9646    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    6.7393   -1.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9899   -4.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5642    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5341   -1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8794   -1.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7646   -5.3686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097   -3.2237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0211   -3.5283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125   -7.5388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
 23  2  1  6  0  0  0
  3 28  2  0  0  0  0
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  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 29  1  6  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
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  7 10  1  0  0  0  0
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  7 20  1  1  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  6  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 22  1  1  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 32  1  6  0  0  0
 11 13  1  0  0  0  0
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 12 21  1  0  0  0  0
 12 33  1  1  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 25  1  0  0  0  0
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 19 24  1  0  0  0  0
 21 23  1  0  0  0  0
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 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
56311772

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
EPA DSSTox

> <PUBCHEM_EXT_DATASOURCE_REGID>
53323

> <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-9768  <a href="http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9768"target="_blank">Display ArrayExpress Webpage</a>

> <PUBCHEM_SUBSTANCE_SYNONYM>
(3alpha,5beta,12alpha)-3,12-dihydroxycholan-24-oic acid
83-44-3
deoxycholic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
83-44-3

> <PUBCHEM_XREF_EXT_ID>
53323

> <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-9768

> <PUBCHEM_CID_ASSOCIATIONS>
222528  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
11  1  6
10  32  6
12  33  5
18  26  6
23  2  6
5  29  6
6  30  5
7  20  5
8  31  6
9  22  5

$$$$