Mrv1652307041722152D          

 33 36  0  0  0  0            999 V2000
    4.4758   -5.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036   -4.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036   -3.7781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0195   -4.8577    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306   -4.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057   -4.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984   -3.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057   -2.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984   -2.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4734   -2.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0559   -1.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7688   -1.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1762   -0.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010   -0.6211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4186    0.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4186    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010    2.2302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4186    2.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010    3.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4186    4.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2436    4.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6509    5.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6509    3.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2436    2.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2436    1.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6509    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2436    0.0916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4186   -1.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0559   -2.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4734   -3.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0195   -3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648   -2.7395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 30 31  2  0  0  0  0
 32 33  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01517

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC(OC2=CC=C(O)C=C2)=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H22N4O5S/c1-27(20-13-21(25-14-24-20)32-18-8-4-16(28)5-9-18)10-11-31-17-6-2-15(3-7-17)12-19-22(29)26-23(30)33-19/h2-9,13-14,19,28H,10-12H2,1H3,(H,26,29,30)

> <INCHI_KEY>
KVILSXSOYQASOJ-UHFFFAOYSA-N

> <FORMULA>
C23H22N4O5S

> <MOLECULAR_WEIGHT>
466.51

> <EXACT_MASS>
466.131090998

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
47.6895400009264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[4-(2-{[6-(4-hydroxyphenoxy)pyrimidin-4-yl](methyl)amino}ethoxy)phenyl]methyl}-1,3-thiazolidine-2,4-dione

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
4.161546387333334

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.594953861714831

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.6091267468722235

> <JCHEM_PKA_STRONGEST_BASIC>
3.964743528392014

> <JCHEM_POLAR_SURFACE_AREA>
113.88

> <JCHEM_REFRACTIVITY>
125.14630000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[4-(2-{[6-(4-hydroxyphenoxy)pyrimidin-4-yl](methyl)amino}ethoxy)phenyl]methyl}-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01517

> <NAME>
M1

$$$$