Mrv1909 06132017232D          

 13 14  0  0  0  0            999 V2000
   -0.2774    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4370   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774   -1.2376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216   -1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774    1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066   -1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4767    1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  0  0  0  0
  3  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  9  1  0  0  0  0
  2  5  1  0  0  0  0
  5 11  2  0  0  0  0
  6  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  2  0  0  0  0
  2 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00223

> <DATABASE_NAME>
drugbank

> <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_NEUTRAL_MICROSPECIES_CHARGE>
-0.00012314708131717618

> <JCHEM_AVERAGE_POLARIZABILITY>
16.86417113286385

> <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>
(2S,3S,4S,5R,6R)-6-[5-(4'-{[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl}-[1,1'-biphenyl]-2-yl)-1,2,3,4-tetrazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00223

> <NAME>
1,7-dimethylxanthine

> <CAS_NUMBER>
611-59-6

> <UNII>
Q3565Y41V7

$$$$