mefruside
  CDK     0222172002

 23 24  0  0  0  0  0  0  0  0999 V2000
   -1.1177   -1.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033   -1.8629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322   -1.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112   -1.4514    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033   -2.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322   -1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004   -2.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873   -1.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226   -0.7370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1024   -0.7370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0256   -1.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9315   -2.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1690   -1.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0256   -2.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401   -1.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401   -3.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4545   -1.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401   -3.9264    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4545   -2.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0256   -4.3379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1536   -4.6409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5671   -3.9264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690   -3.1014    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  3  1  1  0  0  0  0 
  2  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  3  6  1  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  2  0  0  0  0 
  4 11  1  0  0  0  0 
  7 12  1  0  0  0  0 
  8 13  1  0  0  0  0 
 11 14  2  0  0  0  0 
 11 15  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 16  1  0  0  0  0 
 15 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 16 19  2  0  0  0  0 
 17 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 18 21  2  0  0  0  0 
 18 22  2  0  0  0  0 
 19 23  1  0  0  0  0 
M  END
> <ID>
CHEBI:31809

> <NAME>
Mefruside

> <STAR>
2

> <SYNONYM>
Mefruside; mefrusid

> <FORMULA>
C13H19ClN2O5S2; C13H19ClN2O5S2

> <MASS>
382.886

> <MONOISOTOPIC_MASS>
382.04239

> <CHARGE>
0

> <SMILES>
C(N(S(=O)(=O)C1=CC(S(N)(=O)=O)=C(C=C1)Cl)C)C2(C)CCCO2

> <INCHI>
InChI=1S/C13H19ClN2O5S2/c1-13(6-3-7-21-13)9-16(2)23(19,20)10-4-5-11(14)12(8-10)22(15,17)18/h4-5,8H,3,6-7,9H2,1-2H3,(H2,15,17,18)

> <INCHIKEY>
SMNOERSLNYGGOU-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
7195-27-9

> <KEGG_DRUG_ACCESSION>
D01877

$$$$