16045336
  -OEChem-10051721153D

 41 44  0     0  0  0  0  0  0999 V2000
   -4.5522   -1.8925   -1.0286 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1016   -3.6732    2.7062 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7637    2.9871    0.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430   -1.7444    0.8914 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    2.6481    1.7054 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391    2.0124    1.9812 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9044   -2.0859   -3.2517 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5808    2.7320    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188    2.1031   -0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5273    1.6567    0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440    3.3932   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7546    1.9357   -1.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7064    0.9669    0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4083    1.8479    0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9425    1.2435   -1.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8740    0.7809   -0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020    0.6147    0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6594   -0.5477    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4663    1.9291   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7204   -0.4717   -0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1239    0.7667   -1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9349   -2.1231    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4162   -1.9725   -0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1776   -2.6427    1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024   -2.3540   -0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411   -3.0242    1.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6811   -2.8799    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4544   -2.2062   -2.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5427    4.4783    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8333    3.2020   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430    3.0033    2.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632    2.2763   -2.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4229    0.6075    1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    1.0465   -2.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7621    0.2537   -1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    0.5632    1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7848    2.8911   -1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9490    0.8425   -1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194   -1.5809   -1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099   -2.7494    2.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7105   -3.1767   -0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 26  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4 18  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 31  1  0  0  0  0
  6 10  2  0  0  0  0
  7 28  3  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  2  0  0  0  0
 12 32  1  0  0  0  0
 13 16  2  0  0  0  0
 13 33  1  0  0  0  0
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 14 19  1  0  0  0  0
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 15 34  1  0  0  0  0
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 19 37  1  0  0  0  0
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 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
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 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
 27 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08154

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC(=CC(OC2=C(Cl)C=CC(OCC3=NNC4=C3C=CC=C4)=C2)=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C21H13Cl2N3O2/c22-14-7-13(11-24)8-16(9-14)28-21-10-15(5-6-18(21)23)27-12-20-17-3-1-2-4-19(17)25-26-20/h1-10H,12H2,(H,25,26)

> <INCHI_KEY>
WHCLIFOVZDANCU-UHFFFAOYSA-N

> <FORMULA>
C21H13Cl2N3O2

> <MOLECULAR_WEIGHT>
410.253

> <EXACT_MASS>
409.038482089

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.4867314168660044e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
40.37548203594115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-chloro-5-{2-chloro-5-[(1H-indazol-3-yl)methoxy]phenoxy}benzonitrile

> <ALOGPS_LOGP>
5.76

> <JCHEM_LOGP>
5.509054154333334

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.44687066748959

> <JCHEM_PKA_STRONGEST_BASIC>
0.9391874272878088

> <JCHEM_POLAR_SURFACE_AREA>
70.93

> <JCHEM_REFRACTIVITY>
108.19870000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$