Mrv0541 02231219552D          

 14 15  0  0  0  0            999 V2000
   23.8018  -10.1549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0003   -8.5048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5712  -10.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4953  -10.8188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4953   -9.4909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0003  -10.9799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2857   -9.7424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7147  -10.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7147   -9.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9768  -10.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0003   -9.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7517  -11.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7517   -8.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2857  -10.5674    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 14  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004308

> <DATABASE_NAME>
bmdb

> <SMILES>
CN1C(=O)N(C)C2=C1NC(=O)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N4O3/c1-10-3-4(11(2)7(10)14)8-6(13)9-5(3)12/h1-2H3,(H2,8,9,12,13)

> <INCHI_KEY>
ZWFQLYWQCGUUNB-UHFFFAOYSA-N

> <FORMULA>
C7H8N4O3

> <MOLECULAR_WEIGHT>
196.1634

> <EXACT_MASS>
196.059640142

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.738300644604266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-1.0968408043333333

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.732756886688005

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.129833440856194

> <JCHEM_PKA_STRONGEST_BASIC>
-5.981386487544284

> <JCHEM_POLAR_SURFACE_AREA>
81.75

> <JCHEM_REFRACTIVITY>
55.422000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,9-dimethyl-1,3-dihydropurine-2,6,8-trione

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004308

> <GENERIC_NAME>
7,9-Dimethyluric acid

> <SYNONYMS>
7,9-Dihydro-7,9-dimethyl-1H-purine-2,6,8(3H)-trione

$$$$