DT1
  Mrv0541 02241213352D          

 28 31  0  0  0  0            999 V2000
   -4.6049   -3.6865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8904   -3.2740    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4779   -3.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3029   -2.5595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759   -2.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759   -2.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4615   -3.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470   -2.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4615   -1.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470   -2.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325   -1.6240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470   -0.3865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470    0.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325    0.8510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5316    0.6935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0165    0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5316   -0.6414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181   -0.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181    0.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3964    1.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3964    0.8510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109    2.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109    2.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254    3.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398    2.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398    2.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254    1.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  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 22  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  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
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07685

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)C1=CC=C(NC2=CC(OCC3CCCCC3)=NC3=NC=NN23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N6O3S/c19-28(25,26)15-8-6-14(7-9-15)22-16-10-17(23-18-20-12-21-24(16)18)27-11-13-4-2-1-3-5-13/h6-10,12-13,22H,1-5,11H2,(H2,19,25,26)

> <INCHI_KEY>
NMAZGYDYIYLSLJ-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>
-0.00017454657957400262

> <JCHEM_AVERAGE_POLARIZABILITY>
41.37027409148174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
2.8988696786666663

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.876482849312332

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.757928542981574

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4660164235550448

> <JCHEM_POLAR_SURFACE_AREA>
124.5

> <JCHEM_REFRACTIVITY>
116.024

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07685

> <DRUG_GROUPS>
experimental

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

$$$$