Mrv0541 02231216592D          

 10 11  0  0  0  0            999 V2000
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  2 10  4  0  0  0  0
  6 10  4  0  0  0  0
M  END
> <DATABASE_ID>
DB03506

> <DATABASE_NAME>
drugbank

> <SMILES>
Nc1ncnc2ccnc12

> <INCHI_IDENTIFIER>
InChI=1S/C6H5N4/c7-6-5-4(1-2-8-5)9-3-10-6/h1-3H,(H2,7,10)

> <INCHI_KEY>
InChIKey=RSTZHXCJJATBAC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
12.595449116549087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
133.05142118

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H5N4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyrrolo[3,2-d]pyrimidin-4-amine

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
0.029897710333333233

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MASS>
133.1307

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.45224229793846

> <JCHEM_PKA_STRONGEST_BASIC>
3.9370525595957386

> <JCHEM_POLAR_SURFACE_AREA>
64.69

> <JCHEM_REFRACTIVITY>
36.9425

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-deazaadenine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03506

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-Deazaadenine

$$$$