24988948
  -OEChem-10051722573D

 42 46  0     0  0  0  0  0  0999 V2000
    1.7856   -3.9615    1.7363 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8639    2.0753    3.1739 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -1.8490   -0.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377   -0.3218   -1.7451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1779    0.4076   -2.3381 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039    1.9731   -0.6225 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5630    2.5610    0.3261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5758    1.7671    1.4220 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9055    2.2021   -1.4805 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5209   -0.0631   -2.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6671   -1.2599   -0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164   -1.1254   -0.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2442    0.7405   -1.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3694    0.5146   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5050   -1.9613   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9487   -0.0841   -1.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -2.1961   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5347    1.6685    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642   -2.9071    0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5272   -3.0209    0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1699   -0.6164   -0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2312   -0.4953    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090   -0.6336    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3795    0.6564    1.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4421   -0.0698   -0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210    0.0299    1.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9873    1.1575   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4661    1.2571    1.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4993    1.8208    1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0458    1.7339   -0.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0047   -1.0316   -2.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5516    0.4751   -3.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887    0.3378   -2.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056   -2.2905   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9908    2.4752   -0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157   -3.7596    1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0249   -1.4792   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9579   -1.2995    0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2214    0.7056    2.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151   -0.5949   -1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1281   -0.4062    2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9241    2.7784    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 28  1  0  0  0  0
  3 15  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 35  1  0  0  0  0
  7 18  2  0  0  0  0
  8 18  1  0  0  0  0
  8 24  2  0  0  0  0
  9 30  3  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  2  0  0  0  0
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 28 29  2  0  0  0  0
 29 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12999

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FZBAOOQVQXATRL-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$