Mrv1909 11111921272D          

 22 24  0  0  0  0            999 V2000
   -1.6689   -1.3136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8483   -1.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634   -1.8948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5129   -0.4736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9977    0.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8183    0.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1537   -0.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9742   -0.7324    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1538    0.8611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407    1.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8263    1.0006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559    1.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972   -0.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4347    2.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760   -0.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    1.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5087    0.0308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697    1.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297   -0.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3484    1.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5948    0.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0159    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 16 11  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 21  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12359

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(C)C=NC(CN2C=NC3=C(Cl)N=C(N)N=C23)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)

> <INCHI_KEY>
QULDDKSCVCJTPV-UHFFFAOYSA-N

> <FORMULA>
C14H15ClN6O

> <MOLECULAR_WEIGHT>
318.762

> <EXACT_MASS>
318.099586839

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
31.64090963602779

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
2.058657774666667

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.2779794434713

> <JCHEM_PKA_STRONGEST_BASIC>
7.179983036010602

> <JCHEM_POLAR_SURFACE_AREA>
91.74000000000001

> <JCHEM_REFRACTIVITY>
85.47369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biib021

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12359

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
BIIB021

> <SALTS>
Biib021 Mesylate

$$$$