447086
  -OEChem-11181922313D

 13 14  0     0  0  0  0  0  0999 V2000
   -3.5858    0.8235    0.0006 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1862   -3.0214    0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4141   -0.9649   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860    1.3639   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2195   -0.4268   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875    1.7609    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8569   -0.4090   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4363    0.9971   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945   -1.3398   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7385    0.3757   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322    0.8408    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1177   -1.6938    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5760    1.1899    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01706

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N1C=NC2=C1C(Cl)=NC(Br)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C5H2BrClN4/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H,8,9,10,11)

> <INCHI_KEY>
VLGHYTLGJNPTEN-UHFFFAOYSA-N

> <FORMULA>
C5H2BrClN4

> <MOLECULAR_WEIGHT>
233.453

> <EXACT_MASS>
231.915136438

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
16.72296551840475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-bromo-6-chloro-7H-purine

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.5438231783333334

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.249422836360491

> <JCHEM_PKA_STRONGEST_BASIC>
1.871439282475845

> <JCHEM_POLAR_SURFACE_AREA>
54.46

> <JCHEM_REFRACTIVITY>
47.16919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(hydroxymercury)benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$