Mrv1909 04032316372D          

 28 31  0  0  0  0            999 V2000
   -0.0955    0.7149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7328    0.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1449    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1449    1.4299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9688    1.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3804    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2043    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6162    1.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2043    0.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3804    0.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401    1.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2687    1.4299    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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   -1.7433   -0.7150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.7433   -2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8387   -1.1269    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
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 18 17  2  0  0  0  0
 13 18  1  0  0  0  0
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 23 24  1  0  0  0  0
 20 24  2  0  0  0  0
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 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>
DBMET03658

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=C[C@H](C[C@@H]1C1=NC2=CC=CC=C2N1)NC(=O)NC1=CC=C(C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C21H20N6O/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/h2-11,16,19H,12H2,1H3,(H,25,26)(H2,23,24,28)/t16-,19-/m1/s1

> <INCHI_KEY>
TYBYEUBYYCLFNN-VQIMIIECSA-N

> <FORMULA>
C21H20N6O

> <MOLECULAR_WEIGHT>
372.432

> <EXACT_MASS>
372.169859288

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.17048461780460833

> <JCHEM_AVERAGE_POLARIZABILITY>
40.291122235838785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
2.5205235816666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.237363304318698

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.385825698181819

> <JCHEM_PKA_STRONGEST_BASIC>
6.331936141277364

> <JCHEM_POLAR_SURFACE_AREA>
96.83999999999999

> <JCHEM_REFRACTIVITY>
108.24520000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-{1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl}benzonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03658

> <NAME>
Glasdegib M2

> <UNII>
68AY89Y84D

$$$$