Mrv1652304272018352D          

 11 12  0  0  0  0            999 V2000
   -0.6663   -3.3855    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
    0.2169   -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
   -0.2247   -2.0264    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  2  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
> <DATABASE_ID>
CDB005589

> <DATABASE_NAME>
CDB

> <SMILES>
CCC1=NC2=C(NC=C2)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H9N3/c1-2-8-10-5-7-6(11-8)3-4-9-7/h3-5,9H,2H2,1H3

> <INCHI_KEY>
WDDYBMKKQORTBN-UHFFFAOYSA-N

> <FORMULA>
C8H9N3

> <MOLECULAR_WEIGHT>
147.181

> <EXACT_MASS>
147.079647302

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.819054506380585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
1.7100045713333332

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.70542412954206

> <JCHEM_PKA_STRONGEST_BASIC>
3.0028162969908463

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
42.6881

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005589

> <GENERIC_NAME>
Ethylpyrrolopyrimidine

$$$$