Mrv2104 03072313372D          

 14 15  0  0  0  0            999 V2000
    0.8375    1.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166   -1.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021    0.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021   -0.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166    0.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0675   -0.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6311   -0.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5825   -0.8162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6311    0.2638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5825    0.5187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166   -0.9737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166    1.5014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8925   -0.1486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457   -0.9737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  1  1  0  0  0  0
 10  3  1  0  0  0  0
 10  6  1  0  0  0  0
 11  2  1  0  0  0  0
 11  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  5  2  0  0  0  0
 13  6  2  0  0  0  0
 14  7  2  0  0  0  0
  9  5  1  0  0  0  0
  6  8  1  0  0  0  0
  3  4  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002403

> <DATABASE_NAME>
phytohub

> <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>
196.166

> <EXACT_MASS>
196.059640134

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.319690450159576e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
17.68982724491199

> <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_NEUTRAL_CHARGE>
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>
55.422

> <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

$$$$