Mrv2104 03072314072D          

 13 14  0  0  0  0            999 V2000
    9.9553   -6.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9553   -7.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6561   -6.4209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1971   -6.5806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6561   -8.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1971   -7.9139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7208   -7.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9118   -7.2581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3762   -6.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3792   -7.6629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0933   -6.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6501   -8.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0942   -8.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  3  1  0  0  0  0
  3  9  1  0  0  0  0
  2  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
  5 12  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002533

> <DATABASE_NAME>
phytohub

> <SMILES>
CN1C(=O)NC2=C(NC(=O)N2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)

> <INCHI_KEY>
QFDRTQONISXGJA-UHFFFAOYSA-N

> <FORMULA>
C6H6N4O3

> <MOLECULAR_WEIGHT>
182.139

> <EXACT_MASS>
182.043990069

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.1773913005572595

> <JCHEM_AVERAGE_POLARIZABILITY>
15.729495186973262

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.15

> <JCHEM_LOGP>
-1.32051687

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.880095047769107

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.671819121930137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.168799154143619

> <JCHEM_POLAR_SURFACE_AREA>
90.53999999999999

> <JCHEM_REFRACTIVITY>
50.5253

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyluric acid

> <JCHEM_VEBER_RULE>
0

$$$$