Mrv2104 03072314052D          

 13 14  0  0  0  0            999 V2000
   -2.3813   -0.0294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0958    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0958    1.2080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3813    1.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6668    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6668    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8822    0.1280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8822    1.4629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3973    0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8102    1.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6273    2.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3813    2.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8102   -0.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  8 11  1  0  0  0  0
  4 12  2  0  0  0  0
  2 13  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002406

> <DATABASE_NAME>
phytohub

> <SMILES>
CN1C=NC2=C1C(=O)N(C)C(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)

> <INCHI_KEY>
QUNWUDVFRNGTCO-UHFFFAOYSA-N

> <FORMULA>
C7H8N4O2

> <MOLECULAR_WEIGHT>
180.167

> <EXACT_MASS>
180.064725514

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00012314708131717618

> <JCHEM_AVERAGE_POLARIZABILITY>
16.867054961853093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
0.24028833966666654

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.909494476174363

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1015578750953714

> <JCHEM_POLAR_SURFACE_AREA>
67.23

> <JCHEM_REFRACTIVITY>
46.7153

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
paraxanthine

> <JCHEM_VEBER_RULE>
0

$$$$