CDK     0306170842

 34 37  0  0  0  0  0  0  0  0999 V2000
   17.8198  -10.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8235  -11.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0438  -11.5048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5583  -10.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0378  -10.1764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2447  -11.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5322  -11.6628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5302  -10.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2437  -10.4269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9613  -10.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5363   -9.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9613  -11.6587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5363  -12.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7362  -10.8419    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.8066  -11.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8437  -12.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5148  -12.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2726  -12.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2767  -11.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5232  -11.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3816  -11.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3773  -12.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0897  -12.9351    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0982  -11.2850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9565  -11.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9565  -12.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6727  -12.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6727  -11.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0898  -10.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8024  -10.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5149  -10.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7983   -9.2147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5108   -8.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0816   -8.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  2  1  0  0  0  0 
  1  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9  6  1  0  0  0  0 
  3  4  2  0  0  0  0 
  9 10  1  0  0  0  0 
  4  5  1  0  0  0  0 
  8 11  2  0  0  0  0 
  5  1  1  0  0  0  0 
  6 12  2  0  0  0  0 
  7 13  1  0  0  0  0 
  4 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  6  7  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 16  1  0  0  0  0 
 15 24  1  0  0  0  0 
 24 21  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 22  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 25  2  0  0  0  0 
 24 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
M  END
> <ID>
CHEBI:32059

> <NAME>
Promethazine teoclate

> <STAR>
2

> <SYNONYM>
Promethazine teoclate; Avomine (TN)

> <FORMULA>
C24H27ClN6O2S; C17H20N2S.C7H7ClN4O2

> <MASS>
499.030

> <MONOISOTOPIC_MASS>
498.16047

> <CHARGE>
0

> <SMILES>
C=12C(N(C(=O)N(C1N=C(N2)Cl)C)C)=O.C12=C(C=CC=C1)SC3=C(N2CC(C)N(C)C)C=CC=C3

> <INCHI>
InChI=1S/C17H20N2S.C7H7ClN4O2/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19;1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h4-11,13H,12H2,1-3H3;1-2H3,(H,9,10)

> <INCHIKEY>
YCXARMXCESBEDS-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
17693-51-5

> <KEGG_DRUG_ACCESSION>
D01242

$$$$