H64
  Mrv0541 02241213422D          

 28 31  0  0  0  0            999 V2000
   -4.8264    0.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1119   -0.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1119   -0.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3974    0.3298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830   -0.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9685    0.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540   -0.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396    0.3298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4533    1.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054    1.7633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504    2.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0566    2.7195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156    2.2779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    1.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7661    0.6073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141   -0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3856   -0.8128    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703   -1.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834   -0.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5680   -0.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2825   -0.3581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955   -0.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5600   -1.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395   -1.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1264   -2.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3418   -1.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287   -2.4267    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07877

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)NCCCN1C(SC2=C(Br)C=C3OCOC3=C2)=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C18H21BrN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)

> <INCHI_KEY>
MWGWLDJLENCVRQ-UHFFFAOYSA-N

> <FORMULA>
C18H21BrN6O2S

> <MOLECULAR_WEIGHT>
465.367

> <EXACT_MASS>
464.063007283

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.002740867131033

> <JCHEM_AVERAGE_POLARIZABILITY>
44.112114743113494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[(6-bromo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9-{3-[(propan-2-yl)amino]propyl}-9H-purin-6-amine

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
3.426588200666667

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.360971878327476

> <JCHEM_PKA_STRONGEST_BASIC>
10.545009203801346

> <JCHEM_POLAR_SURFACE_AREA>
100.11000000000001

> <JCHEM_REFRACTIVITY>
113.80030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07877

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
8-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-ISOPROPYLAMINO-PROPYL)-ADENINE

$$$$