Mrv2104 03072313482D          

 12 13  0  0  0  0            999 V2000
    0.3103   -0.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4040   -0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4040    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3103    1.1140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249   -0.1235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888   -0.3785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888    0.9564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738    0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7395    1.1140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3103   -1.3612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7395   -0.5361    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  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
  2  7  1  0  0  0  0
  7  9  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5 10  2  0  0  0  0
  1 11  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002340

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)

> <INCHI_KEY>
MVOYJPOZRLFTCP-UHFFFAOYSA-N

> <FORMULA>
C6H6N4O2

> <MOLECULAR_WEIGHT>
166.14

> <EXACT_MASS>
166.049075449

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.10886387155034441

> <JCHEM_AVERAGE_POLARIZABILITY>
14.796307484176126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
0.01661227400000012

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.342074035251413

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.9132640686813565

> <JCHEM_PKA_STRONGEST_BASIC>
-0.719735656493811

> <JCHEM_POLAR_SURFACE_AREA>
78.09

> <JCHEM_REFRACTIVITY>
41.8186

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methylxanthine

> <JCHEM_VEBER_RULE>
0

$$$$