Mrv1909 11111921282D          

 18 20  0  0  0  0            999 V2000
    1.7064    2.6812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920    1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215    1.1888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215    2.5236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775    2.6812    0.0000 N   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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  4 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11919

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(OCC2=CC=CC=C2)=C2N=CNC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17)

> <INCHI_KEY>
KRWMERLEINMZFT-UHFFFAOYSA-N

> <FORMULA>
C12H11N5O

> <MOLECULAR_WEIGHT>
241.2486

> <EXACT_MASS>
241.096359999

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
24.628429388228955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(benzyloxy)-9H-purin-2-amine

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
1.714575143666667

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.012717576686025

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.979466817755707

> <JCHEM_PKA_STRONGEST_BASIC>
4.712806002172376

> <JCHEM_POLAR_SURFACE_AREA>
89.71

> <JCHEM_REFRACTIVITY>
67.62110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biib021

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11919

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
6-O-benzylguanine

> <SYNONYMS>
O(6)-Benzylguanine; O6-benzylguanine

$$$$