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 $$$$