CT8
  Mrv0541 02231217502D          

 24 27  0  0  0  0            999 V2000
    2.2964    1.5506    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5819    1.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8674    1.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529    1.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529    2.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8674    3.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5819    2.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615    1.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2760    0.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9905    0.7256    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.7751    0.4707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2600    1.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9905    1.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2760    1.9631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2760   -0.5119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615   -0.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615   -1.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529   -2.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529   -2.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615   -3.3994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2760   -2.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2760   -2.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7751    1.8055    0.0000 N   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 15  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 16  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 24  2  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 16 17  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
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  CHG  1  11   1
M  END
> <DATABASE_ID>
DB04669

> <DATABASE_NAME>
drugbank

> <SMILES>
BrC1=CC=CC(=C1)C1=NC2=[N+](NC=N2)C(NCC2=CC=NC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H13BrN6/c18-14-3-1-2-13(8-14)15-9-16(24-17(23-15)21-11-22-24)20-10-12-4-6-19-7-5-12/h1-9,11H,10H2,(H,20,21,22,23)/p+1

> <INCHI_KEY>
YWBFPKPWMSWWEA-UHFFFAOYSA-O

> <FORMULA>
C17H14BrN6

> <MOLECULAR_WEIGHT>
382.237

> <EXACT_MASS>
381.046332125

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0103699993819582

> <JCHEM_AVERAGE_POLARIZABILITY>
36.2515271695204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(3-bromophenyl)-5-{[(pyridin-4-yl)methyl]amino}-3H-4lambda5-[1,2,4]triazolo[1,5-a]pyrimidin-4-ylium

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
-0.28343332413841227

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.799800091543684

> <JCHEM_PKA_STRONGEST_BASIC>
5.02035919860227

> <JCHEM_POLAR_SURFACE_AREA>
70.59

> <JCHEM_REFRACTIVITY>
117.91279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04669

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
TRIAZOLOPYRIMIDINE

$$$$