R8E
  Mrv0541 02241214062D          

 29 32  0  0  0  0            999 V2000
   -0.6823   -2.2471    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4274   -1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9794   -0.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   -1.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413   -1.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893   -2.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7442   -3.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1922   -3.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401   -4.4295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8483   -1.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1032   -2.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9102   -2.9332    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -3.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3796   -1.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6345   -0.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825    0.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7245   -0.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3375    0.8914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444    1.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994    1.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9144    2.5149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994    3.1824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1840    2.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    3.3399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6129    2.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3274    3.3399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6129    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1840    2.1024    0.0000 C   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 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  3  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 29  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 29  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08460

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=CC=C2C(COC3=CC(OC4=CC(=CC(Cl)=C4)C#N)=C(Cl)C=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>
InChIKey=KXDIHAQCVNNLIB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.35450976957249

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
425.044630099

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H13Cl2N5O2

> <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_MASS>
426.256

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.521674034474737

> <JCHEM_PKA_STRONGEST_BASIC>
4.614433129269992

> <JCHEM_POLAR_SURFACE_AREA>
109.84

> <JCHEM_REFRACTIVITY>
111.00830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.91e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08460

> <DRUG_GROUPS>
experimental

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

$$$$