valethamate
  CDK     0223171736
null
 22 22  0  0  0  0  0  0  0  0999 V2000
   -0.7145   -2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.5620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -3.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -4.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.9735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -2.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -3.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  1  3  1  0  0  0  0 
  1  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  2  6  2  0  0  0  0 
  3  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  4  9  2  0  0  0  0 
  4 10  1  0  0  0  0 
  5 11  1  0  0  0  0 
  7 12  1  0  0  0  0 
  9 13  1  0  0  0  0 
 10 14  2  0  0  0  0 
 11 15  1  0  0  0  0 
 13 16  2  0  0  0  0 
 14 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
 18 21  1  0  0  0  0 
 19 22  1  0  0  0  0 
M  CHG  1  17   1
M  END
> <ID>
CHEBI:135303

> <NAME>
valethamate

> <STAR>
2

> <SYNONYM>
valethamate bromide

> <FORMULA>
C19H32NO2

> <MASS>
306.464

> <MONOISOTOPIC_MASS>
306.24276

> <CHARGE>
1

> <SMILES>
C(C(OCC[N+](CC)(CC)C)=O)(C(CC)C)C1=CC=CC=C1

> <INCHI>
InChI=1S/C19H32NO2/c1-6-16(4)18(17-12-10-9-11-13-17)19(21)22-15-14-20(5,7-2)8-3/h9-13,16,18H,6-8,14-15H2,1-5H3/q+1

> <INCHIKEY>
UPPMZCXMQRVMME-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
16376-74-2

$$$$