methscopolamine
  CDK     0223171736
null
 23 26  0  0  0  0  0  0  0  0999 V2000
    0.7329   -1.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7006   -2.6826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206   -2.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6679   -3.9912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6070   -1.7088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6070   -3.9912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9963   -3.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807   -2.3804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6679   -1.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807   -3.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963   -2.3804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2838   -1.9680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287   -2.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1412   -1.9680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4287   -3.2440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1412   -1.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8557   -2.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8557   -0.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5662   -1.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8557   -3.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2807   -2.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5662   -3.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2807   -3.2032    0.0000 C   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 
  4  2  1  0  0  0  0 
  6  4  1  0  0  0  0 
  4  7  1  6  0  0  0 
  5  2  1  0  0  0  0 
  8  5  1  0  0  0  0 
  5  9  1  6  0  0  0 
  8  6  1  0  0  0  0 
  6 10  1  1  0  0  0 
 11  7  1  0  0  0  0 
  8 10  1  1  0  0  0 
 11  9  1  0  0  0  0 
 11 12  1  6  0  0  0 
 12 13  1  0  0  0  0 
 14 13  1  1  0  0  0 
 13 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 14 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 17 19  2  0  0  0  0 
 17 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
 21 23  2  0  0  0  0 
 22 23  1  0  0  0  0 
M  CHG  1   2   1
M  END
> <ID>
CHEBI:135361

> <NAME>
methscopolamine

> <STAR>
2

> <SYNONYM>
N-Methylscopolamine; N-Methylhyoscine; methylscopolamine bromide; methylscopolamine; methscopolamine nitrate; methscopolamine bromide

> <FORMULA>
C18H24NO4

> <MASS>
318.388

> <MONOISOTOPIC_MASS>
318.16998

> <CHARGE>
1

> <SMILES>
C[N+]1(C)[C@@H]2[C@H]3[C@@H]([C@H]1C[C@H](C2)OC([C@H](CO)C4=CC=CC=C4)=O)O3

> <INCHI>
InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12-,13-,14-,15+,16-,17+/m1/s1

> <INCHIKEY>
LZCOQTDXKCNBEE-IKIFYQGPSA-N

> <CAS_REGISTRY_NUMBER>
13265-10-6

$$$$