rotigotine
  CDK     0223171736
null
 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.8116   -4.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8116   -3.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0969   -3.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5242   -3.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0969   -2.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843   -3.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5242   -2.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843   -1.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8116   -1.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717   -3.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717   -2.3877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0430   -1.9740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7577   -2.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4723   -1.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7577   -0.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1870   -2.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4723   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245   -3.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8710   -1.8819    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559   -3.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5242   -2.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  2  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  4  7  2  0  0  0  0 
  5  8  1  0  0  0  0 
  5  9  2  0  0  0  0 
  6 10  1  0  0  0  0 
  7  9  1  0  0  0  0 
 11  8  1  0  0  0  0 
 11 10  1  0  0  0  0 
 11 12  1  1  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 15 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  1  0  0  0  0 
 21 22  2  0  0  0  0 
M  END
> <ID>
CHEBI:135351

> <NAME>
rotigotine

> <STAR>
2

> <SYNONYM>
neupro; leganto; (S)-(-)-Rotigotine

> <FORMULA>
C19H25NOS

> <MASS>
315.475

> <MONOISOTOPIC_MASS>
315.16569

> <CHARGE>
0

> <SMILES>
OC1=C2C(C[C@H](CC2)N(CCC3=CC=CS3)CCC)=CC=C1

> <INCHI>
InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/t16-/m0/s1

> <INCHIKEY>
KFQYTPMOWPVWEJ-INIZCTEOSA-N

> <CAS_REGISTRY_NUMBER>
99755-59-6

$$$$