[NO NAME]
  Mrv0541 04301222212D          
Created with ChemWriter - http://chemwriter.com
 21 22  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -0.4125    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
   -2.1434   -0.4125    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
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.6500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 16  2  2  0  0  0  0
  9  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  6  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 12 10  1  0  0  0  0
 10 11  2  0  0  0  0
 16 11  1  0  0  0  0
 12 14  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 19  2  0  0  0  0
M  CHG  2  13  -1  14   1
M  END
> <DATABASE_ID>
DB04743

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(=O)(=O)NC1=C(OC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3

> <INCHI_KEY>
HYWYRSMBCFDLJT-UHFFFAOYSA-N

> <FORMULA>
C13H12N2O5S

> <MOLECULAR_WEIGHT>
308.31

> <EXACT_MASS>
308.046692194

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.6674513616059308

> <JCHEM_AVERAGE_POLARIZABILITY>
28.92995966929087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-nitro-2-phenoxyphenyl)methanesulfonamide

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
1.7866563706666665

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.69743555098183

> <JCHEM_PKA_STRONGEST_BASIC>
-3.727156867633577

> <JCHEM_POLAR_SURFACE_AREA>
98.53999999999999

> <JCHEM_REFRACTIVITY>
75.3025

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04743

> <DRUG_GROUPS>
approved; investigational; withdrawn

> <GENERIC_NAME>
Nimesulide

> <SYNONYMS>
Nimesulida; Nimesulide; Nimesulidum

> <INTERNATIONAL_BRANDS>
Ainex; Aulin; Eskaflam; Mesulid; Nilsid; Nimalox; Nise; Sulide

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