M22
  Mrv0541 02241213542D          

 28 31  0  0  0  0            999 V2000
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   -0.4321   -1.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9841   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7292    0.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778    0.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298   -0.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350   -2.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6720   -2.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240   -3.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9691   -3.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621   -4.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899   -3.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269   -1.7324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969   -3.6447    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3327    1.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193    1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0356    2.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493    3.1282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0356    3.7956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202    2.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202    3.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347    3.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2492    3.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2492    2.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347    2.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6870   -2.0754    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5211   -4.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0731   -5.1409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2 26  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
  5 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
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 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 27 28  3  0  0  0  0
M  END
> <DATABASE_ID>
DB08154

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB08154

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-chloro-5-[2-chloro-5-(1H-indazol-3-ylmethoxy)phenoxy]benzonitrile

$$$$