5335
  Mrv0541 02241213002D          

 22 24  0  0  0  0            999 V2000
    2.8602   -0.2067    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852   -0.2067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352   -0.2067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609    1.8514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    0.6184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4679    2.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -3.5067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478    2.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3284    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1457   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8804    1.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1457   -2.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -2.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631    2.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193    3.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -2.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216    3.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  6 14  2  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06729

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=NN1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2

> <INCHI_KEY>
InChIKey=QWCJHSGMANYXCW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.817811275190735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
314.083746402

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H14N4O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(1-phenyl-1H-pyrazol-5-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
1.8070946609999998

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MASS>
314.362

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.8978764095309355

> <JCHEM_PKA_STRONGEST_BASIC>
2.430432336781006

> <JCHEM_POLAR_SURFACE_AREA>
90.01

> <JCHEM_REFRACTIVITY>
85.20560000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfaphenazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06729

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Sulfaphenazole

> <SYNONYMS>
Sulfafenazol; Sulfafenazolo; Sulfaphenazol; Sulfaphenazolum; Sulphaphenazole

> <BRANDS>
Sulfabid

$$$$