Mrv1909 09222017002D          

 36 38  0  0  0  0            999 V2000
   -2.4254    0.7149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5971    0.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1852    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1852    1.4296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614    1.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0503    2.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8740    2.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2859    1.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8740    0.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0503    0.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1096    1.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380    1.4296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8373    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6610    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0730   -0.7150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6610   -1.4297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8373   -1.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4254   -0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0730   -2.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8967   -0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842   -0.0476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1679   -0.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1679   -1.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842   -1.3820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8827   -1.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5976   -1.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5976   -0.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8827    0.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1685    0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1685   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8830    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8830   -0.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5976   -0.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8830    1.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5976    0.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8830   -1.5676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  3  0  0  0  0
 13  1  1  6  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  2  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 22 28  2  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
 32 36  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003035

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)\C=C/C(O)=O.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.C4H4O4/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;5-3(6)1-2-4(7)8/h2-9,16,19H,10-12H2,1H3,(H,25,26)(H2,23,24,28);1-2H,(H,5,6)(H,7,8)/b;2-1-/t16-,19-;/m1./s1

> <INCHI_KEY>
VJCVKWFBWAVYOC-UIXXXISESA-N

> <FORMULA>
C25H26N6O5

> <MOLECULAR_WEIGHT>
490.52

> <EXACT_MASS>
490.196467961

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <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>
0

> <JCHEM_IUPAC>
(2Z)-but-2-enedioic acid; 1-[(2R,4R)-2-(1H-1,3-benzodiazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-cyanophenyl)urea

> <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>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003035

> <NAME>
Glasdegib maleate

> <DRUG_DRUGBANK_ID>
DB11978

> <DRUG_NAME>
Glasdegib

> <CAS_NUMBER>
2030410-25-2

> <UNII>
TH2EV99S4Z

$$$$