Mrv1652304272018482D          

 10 11  0  0  0  0            999 V2000
   -1.2822    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9967   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7112   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9967    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005714

> <DATABASE_NAME>
CDB

> <SMILES>
N=C1NC=C2N=CN=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H5N5/c6-5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H3,6,7,8,9,10)

> <INCHI_KEY>
MWBWWFOAEOYUST-UHFFFAOYSA-N

> <FORMULA>
C5H5N5

> <MOLECULAR_WEIGHT>
135.1267

> <EXACT_MASS>
135.054495185

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.431431688394145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydro-1H-purin-2-imine

> <ALOGPS_LOGP>
-1.31

> <JCHEM_LOGP>
-1.075870513

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.491343631918348

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.537651287481992

> <JCHEM_PKA_STRONGEST_BASIC>
5.441250888157062

> <JCHEM_POLAR_SURFACE_AREA>
72.63

> <JCHEM_REFRACTIVITY>
46.233700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminopurine

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005714

> <GENERIC_NAME>
2-Aminopurine

$$$$