Mrv1652304272018352D          

 11 12  0  0  0  0            999 V2000
   -1.9655   -0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532   -2.8334    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
    0.2169    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1809   -0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247   -2.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.6674    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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093   -1.7715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884   -1.4744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005590

> <DATABASE_NAME>
CDB

> <SMILES>
CC1=NC2=C(NC=C2)C(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H9N3/c1-5-8-7(3-4-9-8)11-6(2)10-5/h3-4,9H,1-2H3

> <INCHI_KEY>
QSMYOZHYAZMWAE-UHFFFAOYSA-N

> <FORMULA>
C8H9N3

> <MOLECULAR_WEIGHT>
147.181

> <EXACT_MASS>
147.079647302

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.939932416821417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dimethyl-5H-pyrrolo[3,2-d]pyrimidine

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.2617625036666666

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.244875912842893

> <JCHEM_PKA_STRONGEST_BASIC>
3.884078225474211

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
42.6527

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dimethyl-5H-pyrrolo[3,2-d]pyrimidine

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005590

> <GENERIC_NAME>
2,4-dimethylpyrrolopyrimidine

$$$$