Mrv1652310211601462D          

 19 20  0  0  0  0            999 V2000
    1.8859   -1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0789   -1.9688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5269   -1.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818   -0.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5888   -0.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408   -1.0127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6750    0.4209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213    0.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3693    0.1433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3895    0.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1039    0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8184    0.8334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5329    0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2474    0.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9618    0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6763    0.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3908    0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1052    0.8334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801   -1.5273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12716

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=C2N=CN(CCNCCCCCO)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H20N6O/c13-11-10-12(16-8-15-11)18(9-17-10)6-5-14-4-2-1-3-7-19/h8-9,14,19H,1-7H2,(H2,13,15,16)

> <INCHI_KEY>
CVPTTZZCRDVGSU-UHFFFAOYSA-N

> <FORMULA>
C12H20N6O

> <MOLECULAR_WEIGHT>
264.333

> <EXACT_MASS>
264.169859288

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
29.442667716825813

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[2-(6-amino-9H-purin-9-yl)ethyl]amino}pentan-1-ol

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-0.33995101633333324

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.589855375590297

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.843914982077475

> <JCHEM_PKA_STRONGEST_BASIC>
10.260936841140518

> <JCHEM_POLAR_SURFACE_AREA>
101.88

> <JCHEM_REFRACTIVITY>
74.6237

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[2-(6-aminopurin-9-yl)ethyl]amino}pentan-1-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12716

> <SECONDARY_ACCESSION_NUMBERS>
DB05008

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
NB-001

$$$$