PZL
  Mrv0541 02241214062D          

 28 31  0  0  0  0            999 V2000
   -2.7940   -4.1791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391   -3.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2842   -2.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8362   -1.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5813   -1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1333   -0.5991    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743   -1.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772   -2.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2222   -1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4153   -1.4822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1603   -0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124   -0.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193   -0.2560    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6466   -0.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987   -1.1391    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016    0.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3495    0.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7085    0.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635    1.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786    1.8822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635    2.5496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7481    2.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626    2.7072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7481    1.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626    1.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    1.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    2.2947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  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  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08446

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=C(CC2=NNC3=NN=CC=C23)C=CC(Br)=C1OC1=CC(=CC(Cl)=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C19H10BrClFN5O/c20-15-2-1-11(7-16-14-3-4-24-26-19(14)27-25-16)17(22)18(15)28-13-6-10(9-23)5-12(21)8-13/h1-6,8H,7H2,(H,25,26,27)

> <INCHI_KEY>
OHQMEDBYNUAVNE-UHFFFAOYSA-N

> <FORMULA>
C19H10BrClFN5O

> <MOLECULAR_WEIGHT>
458.671

> <EXACT_MASS>
456.974128526

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0006070667729561971

> <JCHEM_AVERAGE_POLARIZABILITY>
38.92921240668893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[6-bromo-2-fluoro-3-({1H-pyrazolo[3,4-c]pyridazin-3-yl}methyl)phenoxy]-5-chlorobenzonitrile

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
4.303919962666666

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.21213218589034

> <JCHEM_PKA_STRONGEST_BASIC>
1.7960577938807332

> <JCHEM_POLAR_SURFACE_AREA>
87.48

> <JCHEM_REFRACTIVITY>
107.65190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08446

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[6-bromo-2-fluoro-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-chlorobenzonitrile

$$$$