Mrv1902 02051922492D          

 26 27  0  0  0  0            999 V2000
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8263   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -1.2374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  4  1  0  0  0  0
 12  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13  5  2  0  0  0  0
 13  8  1  0  0  0  0
 14  6  1  0  0  0  0
 15  9  2  0  0  0  0
 15 14  1  0  0  0  0
 17  7  1  0  0  0  0
 17  9  1  0  0  0  0
 18 11  1  4  0  0  0
 19 13  1  4  0  0  0
 19 14  2  0  0  0  0
 20 16  1  0  0  0  0
 21 10  1  0  0  0  0
 22 16  2  0  0  0  0
 25 15  1  0  0  0  0
 25 20  1  0  0  0  0
 25 23  2  0  0  0  0
 25 24  2  0  0  0  0
 10 26  2  0  0  0  0
 18 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02230

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)NC(=O)NS(=O)(=O)C1=CNC=CC1=NC1=CC=CC(=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N4O5S/c1-10(2)18-16(23)20-26(24,25)14-9-17-7-6-13(14)19-12-5-3-4-11(8-12)15(21)22/h3-10H,1-2H3,(H,17,19)(H,21,22)(H2,18,20,23)

> <INCHI_KEY>
PGPRBNDLCZQUST-UHFFFAOYSA-N

> <FORMULA>
C16H18N4O5S

> <MOLECULAR_WEIGHT>
378.4

> <EXACT_MASS>
378.09979087

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
37.12819459408203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[3-({[(propan-2-yl)carbamoyl]amino}sulfonyl)-1,4-dihydropyridin-4-ylidene]amino}benzoic acid

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
1.1537569717385696

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.8281600397001

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.206737288669679

> <JCHEM_PKA_STRONGEST_BASIC>
3.5807073574001462

> <JCHEM_POLAR_SURFACE_AREA>
136.95999999999998

> <JCHEM_REFRACTIVITY>
98.06929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({3-[(isopropyl-C-hydroxycarbonimidoyl)aminosulfonyl]-1H-pyridin-4-ylidene}amino)benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02230

> <NAME>
Torasemide M5

$$$$