5327130
  -OEChem-10051721053D

 39 42  0     0  0  0  0  0  0999 V2000
    5.5209   -2.5739    2.2182 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1456    2.1198    0.0850 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.8530    0.2955    0.0320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866    3.2688    0.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014    1.7255   -0.0855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5326   -1.4001    0.0585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5251    0.7093   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1583    2.5803    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    0.4128   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5545   -0.1424   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2599   -1.0833   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1340    4.0229    0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734   -0.4751   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2121    4.4177    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7587   -1.1946   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893   -1.0023    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4481   -0.8003   -1.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4819   -1.1535   -1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4017   -1.3369    1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6831   -1.8572    0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417   -1.6550   -1.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1592   -2.1835   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8603   -1.2597   -1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7837   -1.4349    1.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222   -1.2170   -0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5576    1.0170    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8293   -1.6674    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919   -1.5335   -0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947    3.2002    0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858    4.6880    0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701    5.3902    0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176   -0.7469    1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9782   -0.3962   -2.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0014   -1.0407   -2.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8576   -1.3698    2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9126   -1.9090   -2.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0105   -2.8482   -0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4799   -1.2333   -1.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3427   -1.5473    2.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 26  1  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 23  2  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 32  1  0  0  0  0
 17 21  2  0  0  0  0
 17 33  1  0  0  0  0
 18 23  1  0  0  0  0
 18 34  1  0  0  0  0
 19 24  2  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
DB07595

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WSIQKQLAGWVKSL-UHFFFAOYSA-O/SDF?record_type=3d

> <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

$$$$