Mrv2104 03072313462D          

 15 16  0  0  0  0            999 V2000
    0.6005   -0.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1139   -0.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1139    0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6005    0.8485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3151    0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3151   -0.3890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986   -0.6439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986    0.6910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3835    0.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2086    0.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6005   -1.6266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0296    0.8485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0296   -0.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6005    1.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535   -1.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  8  1  0  0  0  0
  2  7  1  0  0  0  0
  7  9  1  0  0  0  0
  9  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  5  6  1  0  0  0  0
  6 13  1  0  0  0  0
  4 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 10  2  0  0  0  0
  5 12  2  0  0  0  0
  1 11  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002336

> <DATABASE_NAME>
phytohub

> <SMILES>
CN1C(=O)NC2=C1C(=O)N(C)C(=O)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)

> <INCHI_KEY>
BYXCFUMGEBZDDI-UHFFFAOYSA-N

> <FORMULA>
C8H10N4O3

> <MOLECULAR_WEIGHT>
210.193

> <EXACT_MASS>
210.075290198

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.033216148696313855

> <JCHEM_AVERAGE_POLARIZABILITY>
19.8111246280317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
-0.8731647386666664

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.463980111537293

> <JCHEM_PKA_STRONGEST_BASIC>
-5.670348659606715

> <JCHEM_POLAR_SURFACE_AREA>
72.96000000000001

> <JCHEM_REFRACTIVITY>
60.3187

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,7-trimethyluric acid

> <JCHEM_VEBER_RULE>
0

$$$$