PZ2
  Mrv0541 02241214062D          

 27 30  0  0  0  0            999 V2000
    2.7928   -0.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5072   -0.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2217   -0.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2217   -1.6441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5072   -2.0566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7928   -1.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0081   -0.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0081   -1.8991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232   -1.2316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6677    0.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1157    1.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6913    1.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462    0.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3942   -0.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4128   -0.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3238   -1.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1308   -0.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3857   -0.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8337    0.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0267    0.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7718   -0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689   -1.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1927    0.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9997    0.1949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747    0.9065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3706    2.1327    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7532    0.2204    0.0000 C   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  7  1  0  0  0  0
  2  3  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
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  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
 23 24  3  0  0  0  0
M  END
> <DATABASE_ID>
DB08444

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(=CC(OC2=C(Br)C=C(CC3=NNC4=NN=CC=C34)C=C2)=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C20H14BrN5O/c1-12-6-14(11-22)8-15(7-12)27-19-3-2-13(9-17(19)21)10-18-16-4-5-23-25-20(16)26-24-18/h2-9H,10H2,1H3,(H,24,25,26)

> <INCHI_KEY>
YYGZQXRLQMFHDH-UHFFFAOYSA-N

> <FORMULA>
C20H14BrN5O

> <MOLECULAR_WEIGHT>
420.262

> <EXACT_MASS>
419.038172742

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0005305567659948417

> <JCHEM_AVERAGE_POLARIZABILITY>
38.06755769334493

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
4.070594739333334

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.269201180901742

> <JCHEM_PKA_STRONGEST_BASIC>
1.863047510592716

> <JCHEM_POLAR_SURFACE_AREA>
87.48

> <JCHEM_REFRACTIVITY>
107.67190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08444

> <DRUG_GROUPS>
experimental

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

$$$$