Mrv1718001151917242D          

 27 30  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
  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
M  END
> <DATABASE_ID>
DBMET02205

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C(N[C@@H]1CCN[C@H](C1)C1=NC2=CC=CC=C2N1)NC1=CC=C(C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N6O/c21-12-13-5-7-14(8-6-13)23-20(27)24-15-9-10-22-18(11-15)19-25-16-3-1-2-4-17(16)26-19/h1-8,15,18,22H,9-11H2,(H,25,26)(H2,23,24,27)/t15-,18-/m1/s1

> <INCHI_KEY>
YCKOMQLGYYEBHS-CRAIPNDOSA-N

> <FORMULA>
C20H20N6O

> <MOLECULAR_WEIGHT>
360.421

> <EXACT_MASS>
360.169859288

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
39.16985510426818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2R,4R)-2-(1H-1,3-benzodiazol-2-yl)piperidin-4-yl]-1-(4-cyanophenyl)urea

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
1.8967951333333324

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.262519415315836

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.398713031596634

> <JCHEM_PKA_STRONGEST_BASIC>
8.059995557935357

> <JCHEM_POLAR_SURFACE_AREA>
105.63

> <JCHEM_REFRACTIVITY>
102.96780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2R,4R)-2-(1H-1,3-benzodiazol-2-yl)piperidin-4-yl]-1-(4-cyanophenyl)urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02205

> <NAME>
Glasdegib M3

> <UNII>
Q7K42LLA25

$$$$