Mrv1909 02092016582D          

 29 32  0  0  0  0            999 V2000
    3.7153   -2.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9083   -2.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533   -1.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8464   -1.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944   -2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492   -2.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563   -3.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5223   -2.8666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973   -3.5782    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5915   -0.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845   -0.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2325   -1.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5745   -1.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8294   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774    0.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5296    0.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4874   -2.0089    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5323    1.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3393    1.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3788    3.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3788    2.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0933    1.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8078    2.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8078    3.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0933    3.5782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1093    2.7532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5942    3.4206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5942    2.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5223    3.5782    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  3  0  0  0  0
  6  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 10 11  1  0  0  0  0
 12 17  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 20  1  0  0  0  0
 28 21  1  0  0  0  0
 24 29  1  0  0  0  0
 19 28  1  0  0  0  0
 15 18  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08460

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=CC=C2C(COC3=CC=C(Cl)C(OC4=CC(=CC(Cl)=C4)C#N)=C3)=NNC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H13Cl2N5O2/c21-12-5-11(9-23)6-14(7-12)29-18-8-13(1-3-16(18)22)28-10-17-15-2-4-19(24)25-20(15)27-26-17/h1-8H,10H2,(H3,24,25,26,27)

> <INCHI_KEY>
KXDIHAQCVNNLIB-UHFFFAOYSA-N

> <FORMULA>
C20H13Cl2N5O2

> <MOLECULAR_WEIGHT>
426.256

> <EXACT_MASS>
425.044630099

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00029923196095992135

> <JCHEM_AVERAGE_POLARIZABILITY>
41.357111666297385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[5-({6-amino-1H-pyrazolo[3,4-b]pyridin-3-yl}methoxy)-2-chlorophenoxy]-5-chlorobenzonitrile

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
4.424375358333332

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.521503975566242

> <JCHEM_PKA_STRONGEST_BASIC>
1.2759697207188854

> <JCHEM_POLAR_SURFACE_AREA>
109.83999999999999

> <JCHEM_REFRACTIVITY>
111.0083

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08460

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
MK-4965

$$$$