Mrv1909 09222017012D          

 28 31  0  0  0  0            999 V2000
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    0.7328    0.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448    1.4298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9687    1.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802    2.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041    2.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6160    1.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041    0.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802    0.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4398    1.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2683    1.4298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5074    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.7432   -0.7150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.5670   -0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0546   -0.0476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8384   -1.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2683   -1.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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 18 17  1  0  0  0  0
 13 18  1  0  0  0  0
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 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
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 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
M  END
> <DATABASE_ID>
DB11978

> <DATABASE_NAME>
drugbank

> <SMILES>
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/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)/t16-,19-/m1/s1

> <INCHI_KEY>
SFNSLLSYNZWZQG-VQIMIIECSA-N

> <FORMULA>
C21H22N6O

> <MOLECULAR_WEIGHT>
374.448

> <EXACT_MASS>
374.185509352

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.31206232981722964

> <JCHEM_AVERAGE_POLARIZABILITY>
40.73166405589009

> <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

> <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>
DB11978

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Glasdegib

> <SYNONYMS>
Glasdegib

> <PRODUCTS>
Daurismo

> <SALTS>
Glasdegib hydrochloride; Glasdegib maleate

$$$$