214
  Mrv0541 02231214312D          

 24 25  0  0  0  0            999 V2000
    5.9363   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1114   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3650    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6507    1.6498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5075   -1.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9363    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6507   -2.4748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3650    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9363   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3650    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0794    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6507    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6507   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218   -2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930   -2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9363   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642   -2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  2  0  0  0  0
  8 21  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 19  2  0  0  0  0
 19 22  1  0  0  0  0
 19 24  1  0  0  0  0
 20 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00214

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC=CC(C)=C2)C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)

> <INCHI_KEY>
InChIKey=NGBFQHCMQULJNZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.1517443045435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
348.125611216

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H20N4O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{4-[(3-methylphenyl)amino]pyridine-3-sulfonyl}-3-(propan-2-yl)urea

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
1.8639035948569933

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MASS>
348.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.738516496384207

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.922537313388586

> <JCHEM_PKA_STRONGEST_BASIC>
4.19782418417848

> <JCHEM_POLAR_SURFACE_AREA>
100.19

> <JCHEM_REFRACTIVITY>
91.8931

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
torasemide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00214

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Torasemide

> <SYNONYMS>
Torasemida; Torasemidum; Torsemide

> <BRANDS>
Demadex; Diuver; Examide; Luprac

$$$$