Mrv1652305271900272D          

  9 10  0  0  0  0            999 V2000
    0.1627    0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627   -0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483    0.6653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9448   -0.6687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520   -0.8209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668    0.4105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2703   -0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  2  0  0  0  0
  5  7  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001366

> <DATABASE_NAME>
bmdb

> <SMILES>
N1C=NC2=C1C=NC=N2

> <INCHI_IDENTIFIER>
InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)

> <INCHI_KEY>
KDCGOANMDULRCW-UHFFFAOYSA-N

> <FORMULA>
C5H4N4

> <MOLECULAR_WEIGHT>
120.1121

> <EXACT_MASS>
120.043596148

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
10.89537647246423

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7H-purine

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
-0.33900180666666646

> <ALOGPS_LOGS>
-0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.310986074202647

> <JCHEM_PKA_STRONGEST_BASIC>
2.7601684440882974

> <JCHEM_POLAR_SURFACE_AREA>
54.46

> <JCHEM_REFRACTIVITY>
33.2056

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
purine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001366

> <GENERIC_NAME>
Purine

> <SYNONYMS>
1H-Purine; 6H-Imidazo[4,5-d]pyrimidine; 7-Methyltheophylline; 7H-Imidazo(4,5-d)pyrimidine; 7H-Purine; 9H-Purine; beta-Purine; Caffedrine; Caffein; Cafipel; Coffeine; Dasin; Dexitac; Diurex; Durvitan; Imidazo(4,5-d)pyrimidine; Isopurine; Koffein; Mateina; Methyltheobromine; Phensal; Propoxyphene Compound 65; Purine; {6H-Imidazo[4,5-d]pyrimidine}; {7H-Imidazo[4,} 5-d]pyrimidine; {Imidazo[4,5-d]pyrimidine}

$$$$