6SC
  Mrv0541 02241213162D          

 24 27  0  0  0  0            999 V2000
   -2.2592    1.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746    0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746   -0.0430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592   -0.2979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441    0.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7601    1.1945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457    0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457   -0.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7601   -0.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7601   -1.2805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688    1.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746   -1.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746   -2.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1891   -2.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1891   -3.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746   -4.1680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7601   -3.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7601   -2.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688    2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833    2.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0978    2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0978    1.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833    0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142    1.8216    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
  7  6  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  2  0  0  0  0
 11 23  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  1  0  0  0  0
 20 21  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07210

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
JECHSYMSTXETFI-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>
0.0103751422276379

> <JCHEM_AVERAGE_POLARIZABILITY>
36.597513319853505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-bromo-5-phenyl-N-[(pyridin-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.5236707603333333

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.0205228649916345

> <JCHEM_POLAR_SURFACE_AREA>
55.11

> <JCHEM_REFRACTIVITY>
108.06340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07210

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

$$$$