Mrv2104 03072313432D          

 14 15  0  0  0  0            999 V2000
   11.0974  -10.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5263   -7.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3829   -8.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3829   -8.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0974   -7.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1133   -8.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8118   -8.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5983   -7.8379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5983   -9.1728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0974   -9.3303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8118   -8.0928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0974   -6.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2883   -8.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5263   -9.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  3  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4  9  1  0  0  0  0
  5 12  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002107

> <DATABASE_NAME>
phytohub

> <SMILES>
CN1C2=C(NC(=O)N2)C(=O)N(C)C1=O

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

> <INCHI_KEY>
OTSBKHHWSQYEHK-UHFFFAOYSA-N

> <FORMULA>
C7H8N4O3

> <MOLECULAR_WEIGHT>
196.166

> <EXACT_MASS>
196.059640134

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.15314837928916436

> <JCHEM_AVERAGE_POLARIZABILITY>
17.74189953059846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-1.0968408043333333

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.258942474439532

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.742717171687908

> <JCHEM_PKA_STRONGEST_BASIC>
-5.922888493165294

> <JCHEM_POLAR_SURFACE_AREA>
81.75

> <JCHEM_REFRACTIVITY>
55.422

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dimethyluric acid

> <JCHEM_VEBER_RULE>
0

$$$$