214
  Mrv1902 02051923072D          

 21 22  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
    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
    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  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  4 12  2  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 16  2  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02232

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(NC2=C(C=NC=C2)S(=O)(=O)NC(N)=O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N4O3S/c1-9-3-2-4-10(7-9)16-11-5-6-15-8-12(11)21(19,20)17-13(14)18/h2-8H,1H3,(H,15,16)(H3,14,17,18)

> <INCHI_KEY>
DBBHHKUWIVRBAN-UHFFFAOYSA-N

> <FORMULA>
C13H14N4O3S

> <MOLECULAR_WEIGHT>
306.34

> <EXACT_MASS>
306.078661501

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
29.958810747175495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
0.87179966749295

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.764239766218438

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.974939427384781

> <JCHEM_PKA_STRONGEST_BASIC>
4.199070827781246

> <JCHEM_POLAR_SURFACE_AREA>
114.18

> <JCHEM_REFRACTIVITY>
77.82900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.66e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02232

> <NAME>
Torasemide M2

$$$$