Mrv1652301121721442D          

 27 28  0  0  0  0            999 V2000
   -3.0225    1.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2156    1.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6635    1.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566    1.7232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6016    0.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1537    0.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9606    0.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5127   -0.1161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3196    0.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987   -0.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053    0.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4603   -0.0176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0246   -0.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4603   -1.3525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2449   -1.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2449   -0.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594    0.1399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6738   -0.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6738   -1.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594   -1.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594   -2.3351    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3883    0.1399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0990   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0990    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0990    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9240   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2740    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002182

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H15ClN6O.CH4O3S/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;1-5(2,3)4/h4,6H,5H2,1-3H3,(H2,16,19,20);1H3,(H,2,3,4)

> <INCHI_KEY>
QQYUAUPJJLOCHU-UHFFFAOYSA-N

> <FORMULA>
C15H19ClN6O4S

> <MOLECULAR_WEIGHT>
414.87

> <EXACT_MASS>
414.087702

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
31.925457726817108

> <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; methanesulfonic acid

> <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>
16.305423641339956

> <JCHEM_PKA_STRONGEST_BASIC>
7.222399740017626

> <JCHEM_POLAR_SURFACE_AREA>
91.74

> <JCHEM_REFRACTIVITY>
85.47370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]purin-2-amine; methanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002182

> <NAME>
Biib021 Mesylate

> <DRUG_DRUGBANK_ID>
DB12359

> <DRUG_NAME>
BIIB021

> <CAS_NUMBER>
1225041-97-3

> <UNII>
389JLN330H

$$$$