Mrv0541 02231219562D          

 16 17  0  0  0  0            999 V2000
   21.9082  -13.4353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1067  -11.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6776  -14.2603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6017  -14.0992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6017  -12.7714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1067  -14.2603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3921  -13.0228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8211  -13.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8211  -13.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0832  -13.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1067  -12.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3921  -13.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8581  -14.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8581  -11.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1067  -15.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6776  -12.6103    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  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015351

> <DATABASE_NAME>
foodb

> <SMILES>
CN1C(=O)N(C)C2=C1N(C)C(=O)N(C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N4O3/c1-10-5-6(11(2)8(10)15)12(3)9(16)13(4)7(5)14/h1-4H3

> <INCHI_KEY>
QGDOQULISIQFHQ-UHFFFAOYSA-N

> <FORMULA>
C9H12N4O3

> <MOLECULAR_WEIGHT>
224.2166

> <EXACT_MASS>
224.09094027

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.820241792559315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-0.649488673

> <ALOGPS_LOGS>
-0.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.381215999159228

> <JCHEM_POLAR_SURFACE_AREA>
64.17

> <JCHEM_REFRACTIVITY>
65.2154

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.80e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetramethyluric acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015351

> <GENERIC_NAME>
1,3,7,9-Tetramethyluric acid

$$$$