-OEChem-03261012002D

 10 10  0     1  0  0  0  0  0999 V2000
   21.8400  -18.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0300  -17.3600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   21.8400  -19.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6500  -17.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6500  -20.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3900  -18.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3900  -19.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2200  -18.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0300  -15.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4100  -17.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
7846954

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C14142

> <PUBCHEM_SUBSTANCE_COMMENT>
CAS: 135-98-8
ChEBI: 35097

> <PUBCHEM_SUBSTANCE_SYNONYM>
(1-Methylpropyl)benzene
135-98-8
2-Phenylbutane
C14142
sec-Butylbenzene

> <PUBCHEM_GENERIC_REGISTRY_NAME>
135-98-8

> <PUBCHEM_XREF_EXT_ID>
C14142

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C14142

> <PUBCHEM_CID_ASSOCIATIONS>
8680  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$