N76
  Mrv0541 02241213582D          

 28 31  0  0  0  0            999 V2000
    0.1009    0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5975    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280   -1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280   -2.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135   -2.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135   -3.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280   -4.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0425   -3.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0425   -2.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154    3.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5299    3.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154    1.2250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5299    2.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154    2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588    4.1125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009   -0.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135   -0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280   -0.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126   -0.2675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126    1.0674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280    0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135    1.2250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009    2.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009    3.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2444    3.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6569    2.9855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8319    4.4145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  2  0  0  0  0
  1 23  1  0  0  0  0
  2 20  2  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 14 24  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  2  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08248

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)C1=CC=CC(NC2=NC(OCC3CCCCC3)=C3N=CNC3=N2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-4-7-13(9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H2,19,25,26)(H2,20,21,22,23,24)

> <INCHI_KEY>
BKDUVKJYBJDZQW-UHFFFAOYSA-N

> <FORMULA>
C18H22N6O3S

> <MOLECULAR_WEIGHT>
402.471

> <EXACT_MASS>
402.14740929

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.01217494126014639

> <JCHEM_AVERAGE_POLARIZABILITY>
42.02491974139415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzene-1-sulfonamide

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
2.9792677936666663

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.258783300690736

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.92973936989767

> <JCHEM_PKA_STRONGEST_BASIC>
2.43472873286679

> <JCHEM_POLAR_SURFACE_AREA>
135.88

> <JCHEM_REFRACTIVITY>
104.69720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08248

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)-BENZENESULFONAMIDE

$$$$