65275
  -OEChem-04132315383D

 19 20  0     0  0  0  0  0  0999 V2000
    1.5110   -1.9106   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5654   -1.5696    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5636    0.4234   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315    1.7579   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181    0.4347    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5751    2.7760   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5560   -0.6495    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010    0.5800    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   -0.7248    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7487   -0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8082    1.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9308   -1.8262   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616   -2.5758    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7039   -1.3850   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3302   -2.8446   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2921   -1.3201    0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2924   -1.3193   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1049    3.6706   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5839    2.7155   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  2  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03666

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BXJHWYVXLGLDMZ-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$