214
  Mrv1902 02051923092D          

 25 26  0  0  0  0            999 V2000
    5.9357   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1108   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7606   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3644    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6501    1.6498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5069   -1.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9357    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6501   -2.4748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3644    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9357   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2212   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7923   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3644    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0787    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6501    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6501   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2212   -2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0780   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7923   -2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9357   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635   -2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0780   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492   -2.8873    0.0000 O   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
 22 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02233

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N4O4S/c1-10(2)18-16(22)20-25(23,24)15-9-17-7-6-13(15)19-12-4-5-14(21)11(3)8-12/h4-10,21H,1-3H3,(H,17,19)(H2,18,20,22)

> <INCHI_KEY>
BJCCDWZGWOVSPR-UHFFFAOYSA-N

> <FORMULA>
C16H20N4O4S

> <MOLECULAR_WEIGHT>
364.42

> <EXACT_MASS>
364.120526314

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
37.07106153106435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.559536134148615

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.801126811425517

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.922680442654079

> <JCHEM_PKA_STRONGEST_BASIC>
4.20404613577673

> <JCHEM_POLAR_SURFACE_AREA>
120.42

> <JCHEM_REFRACTIVITY>
93.874

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(3-methylphenyl)amino]pyridin-3-ylsulfonylurea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02233

> <NAME>
Torasemide M3

$$$$