Marvin  03151216582D          

 25 28  0  0  1  0            999 V2000
    9.9621   -4.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6766   -3.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9621   -4.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3909   -4.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6766   -5.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3909   -4.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1755   -3.7632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1755   -5.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6605   -4.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8187   -3.6056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1042   -4.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3898   -3.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5331   -4.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8187   -2.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3898   -5.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8187   -5.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3898   -2.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1042   -2.3681    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3898   -6.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8187   -6.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1042   -6.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1042   -7.3180    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2476   -3.6056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1042   -4.0181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3898   -4.4306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5  6  2  0  0  0  0
  8  9  1  0  0  0  0
 24 10  1  0  0  0  0
 24 11  1  0  0  0  0
 24 12  1  0  0  0  0
 10 13  1  1  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 13  1  0  0  0  0
 24 25  1  1  0  0  0
M  CHG  1  18   1
M  END
> <ID>
CHEBI:64197

> <NAME>
paroxetinium(1+)

> <DEFINITION>
An organic cation that is the conjugate acid of paroxetine, arising from protonation of the piperidine nitrogen.

> <STAR>
3

> <SYNONYM>
paroxetinium cation; paroxetine(1+); paroxetine cation

> <IUPAC_NAME>
(3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidinium

> <FORMULA>
C19H21FNO3

> <MASS>
330.37330

> <MONOISOTOPIC_MASS>
330.15000

> <CHARGE>
1

> <SMILES>
[H][C@]1(CC[NH2+]C[C@H]1COc1ccc2OCOc2c1)c1ccc(F)cc1

> <INCHI>
InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/p+1/t14-,17-/m0/s1

> <INCHIKEY>
AHOUBRCZNHFOSL-YOEHRIQHSA-O

$$$$