Mrv1909 11191903312D          

 12 13  0  0  0  0            999 V2000
   -1.7030   -1.2377    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737    1.2377    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    0.2513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215   -1.0766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737   -1.2377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9885    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4407    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4407   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7030   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9885   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3804    0.7377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  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  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01706

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB01706

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00642

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Bromo-6-chloro-purine

> <SYNONYMS>
2-Bromo-6-chloro-7H-purine

$$$$