1280
  Mrv1909 04132319382D          

 12 13  0  0  1  0            999 V2000
    3.5220   -2.9522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -0.6383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -1.9662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.7147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -1.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03666

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=NC(N)=NC2=C1N=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C6H7N5O/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11)

> <INCHI_KEY>
BXJHWYVXLGLDMZ-UHFFFAOYSA-N

> <FORMULA>
C6H7N5O

> <MOLECULAR_WEIGHT>
165.156

> <EXACT_MASS>
165.065059865

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004166428932841461

> <JCHEM_AVERAGE_POLARIZABILITY>
15.487422334907231

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-methoxy-9H-purin-2-amine

> <JCHEM_LOGP>
-0.009897973666666702

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.02273770246857

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.98870502905312

> <JCHEM_PKA_STRONGEST_BASIC>
4.795807541325978

> <JCHEM_POLAR_SURFACE_AREA>
89.71

> <JCHEM_REFRACTIVITY>
43.00849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-N-{1-[(3-chloro-2-fluorophenyl)amino]-6-methylisoquinolin-5-yl}thieno[3,2-d]pyrimidine-7-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03666

> <NAME>
6-O-methylguanine

> <UNII>
9B710FV2AE

$$$$