CT6
  Mrv0541 02241213312D          

 24 27  0  0  0  0            999 V2000
    2.4192    1.5342    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7047    1.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9903    1.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758    1.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758    2.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9903    3.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047    2.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387    1.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387    0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1532    0.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8676    0.7092    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.6522    0.4543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1372    1.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8676    1.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6522    1.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1532    1.9467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1532   -0.5283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387   -0.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387   -1.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758   -2.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758   -3.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387   -3.4158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1532   -3.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1532   -2.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  CHG  1  11   1
M  END
> <DATABASE_ID>
DB07595

> <DATABASE_NAME>
drugbank

> <SMILES>
BrC1=CC=CC(=C1)C1=NC2=[N+](NC=C2)C(NCC2=CC=NC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H14BrN5/c19-15-3-1-2-14(10-15)16-11-18(24-17(23-16)6-9-22-24)21-12-13-4-7-20-8-5-13/h1-11H,12H2,(H,21,22,23)/p+1

> <INCHI_KEY>
WSIQKQLAGWVKSL-UHFFFAOYSA-O

> <FORMULA>
C18H15BrN5

> <MOLECULAR_WEIGHT>
381.249

> <EXACT_MASS>
380.051083152

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0103703640436537

> <JCHEM_AVERAGE_POLARIZABILITY>
36.9138106751381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(3-bromophenyl)-7-{[(pyridin-4-yl)methyl]amino}-1H-8lambda5-pyrazolo[1,5-a]pyrimidin-8-ylium

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
0.6495029071949203

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.50555873467162

> <JCHEM_PKA_STRONGEST_BASIC>
5.020320905982937

> <JCHEM_POLAR_SURFACE_AREA>
57.7

> <JCHEM_REFRACTIVITY>
118.70669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07595

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN-4-YLMETHYL)-1,5-DIHYDROPYRAZOLO[1,5-A]PYRIMIDIN-7-AMINE

$$$$