Mrv1652310211603552D          

 30 34  0  0  0  0            999 V2000
   -0.4081    3.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587    1.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363    0.3736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508    0.7861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0792    1.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642    2.2605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286    3.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201   -2.3479    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -5.6479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 Cl  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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  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
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 11 19  1  0  0  0  0
 16 20  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
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  3  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12999

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC(OC2=C3C=NN(CC4=NNC5=NC=CC=C45)C3=CC=C2Cl)=CC(=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C21H12Cl2N6O/c22-13-6-12(9-24)7-14(8-13)30-20-16-10-26-29(19(16)4-3-17(20)23)11-18-15-2-1-5-25-21(15)28-27-18/h1-8,10H,11H2,(H,25,27,28)

> <INCHI_KEY>
FZBAOOQVQXATRL-UHFFFAOYSA-N

> <FORMULA>
C21H12Cl2N6O

> <MOLECULAR_WEIGHT>
435.27

> <EXACT_MASS>
434.0449644

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
40.962578627011

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-chloro-5-{[5-chloro-1-({1H-pyrazolo[3,4-b]pyridin-3-yl}methyl)-1H-indazol-4-yl]oxy}benzonitrile

> <ALOGPS_LOGP>
4.77

> <JCHEM_LOGP>
4.2632529859999995

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.99456836457017

> <JCHEM_PKA_STRONGEST_BASIC>
2.128836855365025

> <JCHEM_POLAR_SURFACE_AREA>
92.41

> <JCHEM_REFRACTIVITY>
124.76229999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-chloro-5-[(5-chloro-1-{1H-pyrazolo[3,4-b]pyridin-3-ylmethyl}indazol-4-yl)oxy]benzonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12999

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
MK-6186

$$$$