DT5
  Mrv0541 02241213352D          

 27 30  0  0  0  0            999 V2000
   -4.4474   -2.6703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7329   -2.2578    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204   -2.9722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1454   -1.5433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185   -1.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185   -1.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3040   -2.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5895   -1.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3040   -0.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5895   -1.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8751   -0.6078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8751    0.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5895    0.6297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5895    1.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8751    1.8672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3741    1.7097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591    1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3741    0.3748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1606    0.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1606    1.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5539    1.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684    1.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9828    1.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6973    1.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6973    0.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9828    0.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684    0.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 20  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  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
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07688

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)C1=CC=C(NC2=CC(OC3CCCCC3)=NC3=NC=NN23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N6O3S/c18-27(24,25)14-8-6-12(7-9-14)21-15-10-16(22-17-19-11-20-23(15)17)26-13-4-2-1-3-5-13/h6-11,13,21H,1-5H2,(H2,18,24,25)

> <INCHI_KEY>
RPJIMTALCNCQLV-UHFFFAOYSA-N

> <FORMULA>
C17H20N6O3S

> <MOLECULAR_WEIGHT>
388.444

> <EXACT_MASS>
388.131759226

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0001745473848142218

> <JCHEM_AVERAGE_POLARIZABILITY>
39.18940188656587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[5-(cyclohexyloxy)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}benzene-1-sulfonamide

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
2.5838569419999997

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.87289532615918

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.757926858033768

> <JCHEM_PKA_STRONGEST_BASIC>
-0.46782024492826074

> <JCHEM_POLAR_SURFACE_AREA>
124.5

> <JCHEM_REFRACTIVITY>
111.29319999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07688

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE

$$$$