Mrv1652305261923582D          

 12 13  0  0  0  0            999 V2000
   15.6064   -5.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0355   -2.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0355   -5.4176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3209   -4.1801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5305   -3.9286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5305   -5.2565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0355   -6.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3209   -5.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0355   -3.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7499   -5.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7499   -4.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0120   -4.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB022724

> <DATABASE_NAME>
foodb

> <SMILES>
CN1C2=C(NC=N2)C(=O)NC1=O

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

> <INCHI_KEY>
GMSNIKWWOQHZGF-UHFFFAOYSA-N

> <FORMULA>
C6H6N4O2

> <MOLECULAR_WEIGHT>
166.1374

> <EXACT_MASS>
166.049075456

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.751514434380411

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
-0.9929977229999999

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.89661498513289

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.856556089951798

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7602900334586414

> <JCHEM_POLAR_SURFACE_AREA>
78.09

> <JCHEM_REFRACTIVITY>
40.0378

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylxanthine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022724

> <GENERIC_NAME>
3-Methylxanthine

$$$$