Mrv1718001151917292D          

 38 42  0  0  1  0            999 V2000
   -0.5837   -1.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.7310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    1.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    2.1599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    5.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413    5.7323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792    0.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7285    0.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490    0.6428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340    1.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6984    2.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8779    2.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0919    0.8153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424    2.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1833    2.7314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545    1.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 15  2  0  0  0  0
  4 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  3  0  0  0  0
  7 28  1  0  0  0  0
 28 29  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 29 30  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 32 37  1  0  0  0  0
 31 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02207

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1OC(O[C]2(=NC3=CC=CC=C3N2)[C@H]2C[C@@H](CCN2)NC(=O)NC2=CC=C(C=C2)C#N)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H29N6O7/c26-12-13-5-7-14(8-6-13)28-24(36)29-15-9-10-27-18(11-15)25(30-16-3-1-2-4-17(16)31-25)38-23-21(34)19(32)20(33)22(35)37-23/h1-8,15,18-23,27,32-35H,9-11H2,(H,30,31)(H2,28,29,36)/t15-,18-,19?,20?,21?,22?,23?/m1/s1

> <INCHI_KEY>
XIJQSQFESIAAKM-BDLZJZFCSA-N

> <FORMULA>
C25H29N6O7

> <MOLECULAR_WEIGHT>
525.542

> <EXACT_MASS>
525.209772298

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
53.29717178093541

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-cyanophenyl)-3-[(2R,4R)-2-{2-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]-1H-1,3-benzodiazol-2-yl}piperidin-4-yl]urea

> <ALOGPS_LOGP>
0.42

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
200.71999999999997

> <JCHEM_REFRACTIVITY>
136.67660000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-cyanophenyl)-3-[(2R,4R)-2-{2-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]-1H-1,3-benzodiazol-2-yl}piperidin-4-yl]urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02207

> <NAME>
Glasdegib M7

$$$$