1144
  Mrv0541 02231215162D          

 16 16  0  0  0  0            999 V2000
    1.6500    0.3341    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3159    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.1591    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.3159    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    1.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    1.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -2.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.6014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.9841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.7284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01144

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6Cl2N2O4S2/c7-4-1-3(15(9,11)12)2-5(6(4)8)16(10,13)14/h1-2H,(H2,9,11,12)(H2,10,13,14)

> <INCHI_KEY>
GJQPMPFPNINLKP-UHFFFAOYSA-N

> <FORMULA>
C6H6Cl2N2O4S2

> <MOLECULAR_WEIGHT>
305.159

> <EXACT_MASS>
303.914603484

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.11851809913661349

> <JCHEM_AVERAGE_POLARIZABILITY>
25.039274514772973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5-dichlorobenzene-1,3-disulfonamide

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
0.3933967080000001

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.890245583828902

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.942036378201068

> <JCHEM_POLAR_SURFACE_AREA>
120.32

> <JCHEM_REFRACTIVITY>
59.98340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01144

> <SECONDARY_ACCESSION_NUMBERS>
APRD00131; DB07948

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Diclofenamide

> <SYNONYMS>
1,3-disulfamoyl-4,5-dichlorobenzene; 1,3-disulfamyl-4,5-dichlorobenzene; 3,4-dichloro-5-sulfamylbenzenesulfonamide; 4,5-dichloro-1,3-benzenedisulfonamide; 4,5-dichloro-1,3-disulfamoylbenzene; 4,5-dichloro-benzene-1,3-disulfonic acid diamide; 4,5-dichloro-m-benzenedisulfonamide; 4,5-dichlorobenzene-1,3-disulfonamide; Dichlofenamide; Dichlorophenamide; Dichlorphenamide; Diclofenamida; Diclofenamide; Diclofenamidum

> <PRODUCTS>
Daranide; Dichlorphenamide; Keveyis; Ormalvi

> <INTERNATIONAL_BRANDS>
Oratrol

$$$$