null
  CDK     0224162159
null
 25 26  0  0  0  0  0  0  0  0999 V2000
   -3.0789    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  3  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 11  2  0  0  0  0 
 10 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 13  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
 12 25  1  0  0  0  0 
M  CHG  1   3   1
M  END
> <ID>
CHEBI:94329

> <NAME>
2-(2-cyclohexyl-2-hydroxy-1-oxo-2-phenylethoxy)ethyl-diethyl-methylammonium

> <STAR>
2

> <SYNONYM>
oxyphenonium bromide; antrenyl

> <FORMULA>
C21H34NO3

> <MASS>
348.500

> <MONOISOTOPIC_MASS>
348.25332

> <CHARGE>
1

> <SMILES>
CC[N+](C)(CC)CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O

> <INCHI>
InChI=1S/C21H34NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3/q+1

> <INCHIKEY>
GFRUPHOKLBPHTQ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
14214-84-7

> <LINCS_ACCESSION>
LSM-4974

$$$$