SBC
  Mrv0541 02241214092D          

 25 28  0  0  0  0            999 V2000
    0.9391    1.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106    1.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4975    0.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2871    0.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4587    1.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1544    2.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690   -0.2505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1170   -0.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5295   -1.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365   -1.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227   -0.5861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7080   -0.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1170   -2.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7080   -2.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1205   -1.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600   -0.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275   -1.4066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137   -0.5861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496   -1.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7342   -1.7037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780   -2.7656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171    2.9773    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1886    3.7843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899    3.1489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241    2.8058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08527

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)C1=NN(C2=C1C=CC1=C2C=NN1)C1=CC=C(C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H12N6O3S/c16-15(22)13-10-5-6-12-11(7-18-19-12)14(10)21(20-13)8-1-3-9(4-2-8)25(17,23)24/h1-7H,(H2,16,22)(H,18,19)(H2,17,23,24)

> <INCHI_KEY>
HGAKLLFPOGATII-UHFFFAOYSA-N

> <FORMULA>
C15H12N6O3S

> <MOLECULAR_WEIGHT>
356.359

> <EXACT_MASS>
356.06915897

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00033399679241642233

> <JCHEM_AVERAGE_POLARIZABILITY>
34.407722018126165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-sulfamoylphenyl)-1H,6H-pyrazolo[3,4-g]indazole-3-carboxamide

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
0.24352546466666675

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.523745150819112

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.518836460590085

> <JCHEM_PKA_STRONGEST_BASIC>
1.3937506220016522

> <JCHEM_POLAR_SURFACE_AREA>
149.75

> <JCHEM_REFRACTIVITY>
91.62679999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08527

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]INDAZOLE-3-CARBOXAMIDE

$$$$