Mrv1718003221812262D          

 20 20  0  0  0  0            999 V2000
    0.3152   -0.4405    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0332   -0.8539    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    1.7806   -0.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4070   -0.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152   -1.2671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068    0.3859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5113   -0.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    0.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209   -0.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4070    0.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349    0.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5489    1.2127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209    1.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349   -0.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237    0.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0958    0.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167    1.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5489    1.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8473    1.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682   -1.9766    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  1  2  0  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
 11 13  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  2  0  0  0  0
 14  9  1  0  0  0  0
 15  8  2  0  0  0  0
 16  8  1  0  0  0  0
 17 16  2  0  0  0  0
 18 15  1  0  0  0  0
 19 17  1  0  0  0  0
 11 14  2  0  0  0  0
 18 19  2  0  0  0  0
M  CHG  2   2  -1  20   1
M  END
> <DATABASE_ID>
DBSALT002651

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].NC1=CC=C(C=C1)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H12N2O3S.Na/c14-11-6-8-12(9-7-11)19(17,18)15-13(16)10-4-2-1-3-5-10;/h1-9H,14H2,(H,15,16);/q;+1/p-1

> <INCHI_KEY>
PUTNOWNJUKOGEY-UHFFFAOYSA-M

> <FORMULA>
C13H11N2NaO3S

> <MOLECULAR_WEIGHT>
298.29

> <EXACT_MASS>
298.03880768

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
27.372654049615125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium (4-aminobenzenesulfonyl)(benzoyl)azanide

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.5931333756666664

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.315042788528084

> <JCHEM_PKA_STRONGEST_BASIC>
2.0922806550160216

> <JCHEM_POLAR_SURFACE_AREA>
86.46000000000001

> <JCHEM_REFRACTIVITY>
72.35270000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium (4-aminobenzenesulfonyl)(benzoyl)azanide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002651

> <NAME>
Sulfabenzamide sodium

> <DRUG_DRUGBANK_ID>
DB09355

> <DRUG_NAME>
Sulfabenzamide

> <CAS_NUMBER>
7257-44-5

> <UNII>
ZY48TOH8CR

$$$$