Mrv0541 09131211412D          

 23 25  0  0  0  0            999 V2000
    4.5926   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    3.6509    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    5.3009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2830    2.3365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505    1.1804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310    1.7234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435    1.0089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2906    4.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6406    4.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -0.5465    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.4759    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  7  2  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  4  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 15  6  1  0  0  0  0
 15 10  1  0  0  0  0
 16 12  2  0  0  0  0
 17 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 19 18  1  0  0  0  0
 22  3  1  0  0  0  0
 22  7  1  0  0  0  0
 23 11  1  0  0  0  0
 23 14  1  0  0  0  0
 23 20  2  0  0  0  0
 23 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08961

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CS2)C(=C1)C1=NNN=N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H11ClN6O2S2/c13-9-5-10(15-6-7-2-1-3-22-7)8(12-16-18-19-17-12)4-11(9)23(14,20)21/h1-5,15H,6H2,(H2,14,20,21)(H,16,17,18,19)

> <INCHI_KEY>
HMEDEBAJARCKCT-UHFFFAOYSA-N

> <FORMULA>
C12H11ClN6O2S2

> <MOLECULAR_WEIGHT>
370.838

> <EXACT_MASS>
370.007342713

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9382756197463216

> <JCHEM_AVERAGE_POLARIZABILITY>
34.56310902550395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-5-(2H-1,2,3,4-tetrazol-5-yl)-4-{[(thiophen-2-yl)methyl]amino}benzene-1-sulfonamide

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.3807335043333335

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.602863635345436

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.836453066234601

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7681074539526141

> <JCHEM_POLAR_SURFACE_AREA>
126.65

> <JCHEM_REFRACTIVITY>
102.07919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08961

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Azosemide

> <SYNONYMS>
2-chloro-5-(1H-tetrazol-5-yl)-N4-2-thenylsulfanilamide; 5-(4'-chloro-5'-sulfamoyl-2'-thenylaminophenyl)tetrazole; azosemida; azosémide; Azosemide; azosemidum

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