5327131
  -OEChem-10051720393D

 38 41  0     0  0  0  0  0  0999 V2000
    5.5001   -2.6004    2.2128 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1460    2.1185    0.0877 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.8632    0.3063    0.0315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9361    3.2866    0.2330 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2018    1.7243   -0.0789 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032    3.9690    0.1707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5508   -1.3679    0.0583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343    0.7144   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318    0.4119   -0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5452   -0.1399   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1556    2.5720    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2767   -1.0710   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9642   -0.4805   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7760   -1.1752   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735    4.3653    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5767   -1.0148    0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386   -0.8029   -1.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4989   -1.1309   -1.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4196   -1.3145    1.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6669   -1.8740    0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5285   -1.6619   -1.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427   -2.1975   -0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8779   -1.2308   -1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8021   -1.4061    1.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4098   -1.2140   -0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5639    1.0317    0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8484   -1.6568    0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104   -1.5227   -0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9463    3.2775    0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4211    5.3823    0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2053   -0.7616    1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712   -0.3933   -2.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0180   -1.0205   -2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8757   -1.3498    2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8991   -1.9137   -2.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910   -2.8654   -0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4974   -1.2015   -1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3616   -1.5158    2.1066 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  8  2  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6 11  1  0  0  0  0
  6 15  2  0  0  0  0
  7 23  2  0  0  0  0
  7 24  1  0  0  0  0
  8 10  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
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  1  0  0  0  0
 16 31  1  0  0  0  0
 17 21  2  0  0  0  0
 17 32  1  0  0  0  0
 18 23  1  0  0  0  0
 18 33  1  0  0  0  0
 19 24  2  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
DB04669

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$