-OEChem-01131113492D

 20 19  0     0  0  0  0  0  0999 V2000
   15.0500  -18.6900    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.3100  -17.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5000  -18.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6900  -17.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600  -19.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3500  -17.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7500  -19.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8800  -18.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1400  -17.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3300  -18.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5200  -17.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7800  -18.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9700  -17.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1600  -18.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3500  -17.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6100  -18.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8000  -17.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0600  -18.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3200  -17.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5100  -18.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_SUBSTANCE_ID>
96024456

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
D07664

> <PUBCHEM_SUBSTANCE_COMMENT>
Antiseptic
Disinfectant
CAS: 6899-10-1
PDB-CCD: 16A
NIKKAJI: J8.861G
ATC code: D08AJ02 R02AA17

> <PUBCHEM_SUBSTANCE_SYNONYM>
6899-10-1
Cetrimonium
Cetrimonium (DCF)
D07664

> <PUBCHEM_GENERIC_REGISTRY_NAME>
6899-10-1

> <PUBCHEM_XREF_EXT_ID>
D07664

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?dr+D07664

> <PUBCHEM_CID_ASSOCIATIONS>
2681  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$