Mrv1718003221812072D          

 19 20  0  0  0  0            999 V2000
    0.3152   -0.7953    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333   -1.2087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807   -0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071   -0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152   -1.6220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3069    0.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5114   -1.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7974   -0.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1210   -0.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071    0.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8350    0.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5490    0.8580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1210    0.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8350   -0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239    0.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168    1.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490    1.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8475    1.6220    0.0000 C   0  0  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  END
> <DATABASE_ID>
DB09355

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=CC=C(C=C1)S(=O)(=O)NC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H12N2O3S/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)

> <INCHI_KEY>
PBCZLFBEBARBBI-UHFFFAOYSA-N

> <FORMULA>
C13H12N2O3S

> <MOLECULAR_WEIGHT>
276.311

> <EXACT_MASS>
276.05686295

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
27.322737815986244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-aminobenzenesulfonyl)benzamide

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.5931333756666664

> <ALOGPS_LOGS>
-3.31

> <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>
89.26

> <JCHEM_REFRACTIVITY>
73.15270000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfabenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09355

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Sulfabenzamide

> <SYNONYMS>
N-Benzoylsulfanilamide; N-Sulfanilylbenzamide; Sulfabenzamida; Sulfabenzamide; Sulfabenzamidum; Sulfabenzoylamide; Sulfamylbenzamide

> <PRODUCTS>
Gyne-Sulf; Triple Sulfa

> <SALTS>
Sulfabenzamide sodium

$$$$