null
  CDK     0224162156
null
 25 27  0  0  0  0  0  0  0  0999 V2000
    0.5192   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5607   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -2.5366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -0.0616    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    0.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    0.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347   -0.7761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -1.7116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -0.4741    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 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  1  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11  6  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15 18  1  0  0  0  0 
  7 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
M  END
> <ID>
CHEBI:32015

> <NAME>
Piretanide

> <STAR>
2

> <SECONDARY_ID>
CHEBI:93532

> <SYNONYM>
Piretanide; eurelix; diumax; arelix

> <FORMULA>
C17H18N2O5S; C17H18N2O5S

> <MASS>
362.402

> <MONOISOTOPIC_MASS>
362.09364

> <CHARGE>
0

> <SMILES>
C1CCN(C1)C2=C(C(=CC(=C2)C(=O)O)S(=O)(=O)N)OC3=CC=CC=C3

> <INCHI>
InChI=1S/C17H18N2O5S/c18-25(22,23)15-11-12(17(20)21)10-14(19-8-4-5-9-19)16(15)24-13-6-2-1-3-7-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,20,21)(H2,18,22,23)

> <INCHIKEY>
UJEWTUDSLQGTOA-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
55837-27-9

> <KEGG_DRUG_ACCESSION>
D01634

> <LINCS_ACCESSION>
LSM-3959

$$$$