SCJ
  Mrv0541 02241214092D          

 24 27  0  0  0  0            999 V2000
   -2.2438    1.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591    0.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591   -0.0168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2438   -0.2718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7287    0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7447    1.2207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302    0.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302   -0.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7447   -0.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7447   -1.2543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6843    1.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591   -1.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591   -2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7447   -2.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7447   -3.7293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591   -4.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1736   -3.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1736   -2.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6843    2.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988    2.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1132    2.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1132    1.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988    0.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987    1.8477    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 24  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  2  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  7  2  0  0  0  0
  7 11  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10 12  1  0  0  0  0
 10  9  1  0  0  0  0
 11 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  2  0  0  0  0
 19 20  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 11  2  0  0  0  0
 23 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08535

> <DATABASE_NAME>
drugbank

> <SMILES>
BrC1=C2N=C(C=C(NCC3=CC=CN=C3)N2N=C1)C1=CC=CC=C1

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

> <INCHI_KEY>
SMIZFGZXFDGISG-UHFFFAOYSA-N

> <FORMULA>
C18H14BrN5

> <MOLECULAR_WEIGHT>
380.241

> <EXACT_MASS>
379.04325812

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.006512081458144503

> <JCHEM_AVERAGE_POLARIZABILITY>
36.640424114690404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-bromo-5-phenyl-N-[(pyridin-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.5236707603333333

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.816556633792166

> <JCHEM_POLAR_SURFACE_AREA>
55.11

> <JCHEM_REFRACTIVITY>
108.06340000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08535

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

$$$$