Mrv1652309042000252D          

 14 15  0  0  0  0            999 V2000
   19.6448   -4.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8431   -3.2173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4139   -5.6926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3382   -4.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8431   -5.6926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3382   -5.5315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1284   -4.4550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5575   -5.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5575   -4.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8197   -4.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8431   -4.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1284   -5.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5946   -3.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8431   -6.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022780

> <DATABASE_NAME>
foodb

> <SMILES>
CN1C(=O)NC2=C1C(=O)NC(=O)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)11(2)7(14)9-5(3)12/h1-2H3,(H,8,13)(H,9,12,14)

> <INCHI_KEY>
HMLZLHKHNBLLJD-UHFFFAOYSA-N

> <FORMULA>
C7H8N4O3

> <MOLECULAR_WEIGHT>
196.1634

> <EXACT_MASS>
196.059640142

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.69108590108656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,7-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione

> <ALOGPS_LOGP>
-0.61

> <JCHEM_LOGP>
-1.0968408043333333

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.314126160972181

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.12966218404884

> <JCHEM_PKA_STRONGEST_BASIC>
-6.024680278721663

> <JCHEM_POLAR_SURFACE_AREA>
81.75

> <JCHEM_REFRACTIVITY>
55.422000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,7-dimethyluric acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022780

> <GENERIC_NAME>
3,7-Dimethyluric acid

$$$$