Mrv1652309042000252D          

 13 14  0  0  0  0            999 V2000
   12.5271  -15.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3441  -16.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7571  -17.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4875  -16.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4875  -17.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7730  -16.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0586  -17.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2721  -17.9676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7730  -18.1252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2721  -16.6327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0586  -16.8877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7730  -15.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3441  -18.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  2  0  0  0  0
  6 11  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022714

> <DATABASE_NAME>
foodb

> <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>
180.164

> <EXACT_MASS>
180.06472552

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.865495165097393

> <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_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.761286686077602

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8667931938763297

> <JCHEM_POLAR_SURFACE_AREA>
67.23

> <JCHEM_REFRACTIVITY>
46.715300000000006

> <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

> <FOODB_ID>
FDB022714

> <GENERIC_NAME>
Paraxanthine

$$$$