Mrv1909 09222017012D          

 29 31  0  0  1  0            999 V2000
    5.3401    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6005    2.1423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    2.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8410    1.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8410    2.8572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6650    2.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0766    3.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9006    3.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3125    2.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9006    2.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0766    2.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1364    2.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9649    2.8572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1886    1.4273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3646    1.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473    0.7122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3646   -0.0026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1886   -0.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6005    0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473   -0.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8712    0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588    1.3797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    1.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    0.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588    0.0451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -0.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5727    0.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5727    1.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    1.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  3  0  0  0  0
 14  2  1  6  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  2  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 23 29  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002116

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN1CC[C@H](C[C@@H]1C1=NC2=CC=CC=C2N1)NC(=O)NC1=CC=C(C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N6O.ClH/c1-27-11-10-16(24-21(28)23-15-8-6-14(13-22)7-9-15)12-19(27)20-25-17-4-2-3-5-18(17)26-20;/h2-9,16,19H,10-12H2,1H3,(H,25,26)(H2,23,24,28);1H/t16-,19-;/m1./s1

> <INCHI_KEY>
OCHAAZGYSAHXOF-LJLRIERRSA-N

> <FORMULA>
C21H23ClN6O

> <MOLECULAR_WEIGHT>
410.91

> <EXACT_MASS>
410.1621871

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.31206232981722964

> <JCHEM_AVERAGE_POLARIZABILITY>
40.703917885638

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.279843070666667

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.262448862966705

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.393769688120896

> <JCHEM_PKA_STRONGEST_BASIC>
6.665548277270102

> <JCHEM_POLAR_SURFACE_AREA>
96.83999999999999

> <JCHEM_REFRACTIVITY>
108.26250000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002116

> <NAME>
Glasdegib hydrochloride

> <DRUG_DRUGBANK_ID>
DB11978

> <DRUG_NAME>
Glasdegib

> <CAS_NUMBER>
1095173-64-0

> <UNII>
4Y7R3PBO4V

$$$$