SCQ
  Mrv0541 02241214092D          

 24 27  0  0  0  0            999 V2000
   -2.1507    0.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660    0.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660   -0.2021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1507   -0.4571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6356    0.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6516    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    0.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629   -0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6516   -0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6516   -1.4396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7774    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660   -1.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660   -2.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0805   -3.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0805   -3.9146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660   -4.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6516   -3.9146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6516   -3.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7774    1.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4918    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2063    1.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2063    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4918    0.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056    1.6624    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 18  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 16  2  0  0  0  0
 15 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  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>
DB08536

> <DATABASE_NAME>
drugbank

> <SMILES>
BrC1=C2C=C(C=C(NCC3=CN=CN=C3)N2N=C1)C1=CC=CC=C1

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

> <INCHI_KEY>
IBUPHWYGVDAASU-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>
2.1003533946264443e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
36.51159521265746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
3.2821928736666663

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.488280581903339

> <JCHEM_POLAR_SURFACE_AREA>
55.11

> <JCHEM_REFRACTIVITY>
109.46090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08536

> <DRUG_GROUPS>
experimental

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

$$$$