-OEChem-06231013072D

 16 15  0     0  0  0  0  0  0999 V2000
   32.7479  -19.9680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.5668  -19.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0829  -19.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2710  -19.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8948  -19.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4591  -19.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7066  -19.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5184  -19.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3304  -19.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1422  -19.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0332  -19.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9541  -19.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2917  -19.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7659  -19.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5778  -19.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3897  -19.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3  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
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
47208106

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
D06450

> <PUBCHEM_SUBSTANCE_COMMENT>
Pharmaceutic aid [surfactant]
Spermaticide
CAS: 9002-92-0
LigandBox: D06450
Same as: C12995
average n=9

> <PUBCHEM_SUBSTANCE_SYNONYM>
9002-92-0
D06450
Laureth 9
Laureth 9 (USAN)

> <PUBCHEM_GENERIC_REGISTRY_NAME>
9002-92-0

> <PUBCHEM_XREF_EXT_ID>
D06450

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?dr+D06450

> <PUBCHEM_CID_ASSOCIATIONS>
24750  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$