5B3
  Mrv0541 02241213142D          

 24 26  0  0  0  0            999 V2000
    1.9049    0.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0635    1.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799   -0.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7780    1.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2069   -2.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2069   -0.6467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7780    0.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -1.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2069   -1.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4924   -0.2342    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0635   -0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510    0.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510    1.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655    1.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0799    1.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7944    1.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5790    1.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8340    0.3762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0639    1.8283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5790    2.4957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7944    2.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0799    2.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655    2.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  4  2  0  0  0  0
  2 14  1  0  0  0  0
  3 11  2  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07162

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)NS(=O)(=O)C1=CC=C(C=C1)C1=CC2=C(NN=C2N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N4O2S/c1-17(2,3)21-24(22,23)13-7-4-11(5-8-13)12-6-9-15-14(10-12)16(18)20-19-15/h4-10,21H,1-3H3,(H3,18,19,20)

> <INCHI_KEY>
KFJCXIOVAGJCKB-UHFFFAOYSA-N

> <FORMULA>
C17H20N4O2S

> <MOLECULAR_WEIGHT>
344.431

> <EXACT_MASS>
344.130696594

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00041741752683579163

> <JCHEM_AVERAGE_POLARIZABILITY>
36.603383223615566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzene-1-sulfonamide

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.592731109333334

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.256685364662186

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.161813977323735

> <JCHEM_PKA_STRONGEST_BASIC>
3.4331849344310137

> <JCHEM_POLAR_SURFACE_AREA>
100.87

> <JCHEM_REFRACTIVITY>
97.08340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07162

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzenesulfonamide

$$$$