IBM
  Mrv0541 02241213452D          

 16 17  0  0  0  0            999 V2000
   -1.7156   -0.1296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2005   -0.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -1.4644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9310   -1.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9310   -0.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2165    0.0280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980   -0.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980   -1.2095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2165   -1.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2165   -2.4470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   -1.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2165    0.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980    1.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07954

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)CN1C2=C(N=CN2)C(=O)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)

> <INCHI_KEY>
APIXJSLKIYYUKG-UHFFFAOYSA-N

> <FORMULA>
C10H14N4O2

> <MOLECULAR_WEIGHT>
222.2438

> <EXACT_MASS>
222.111675712

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0375758457060292

> <JCHEM_AVERAGE_POLARIZABILITY>
22.51991224443185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-3-(2-methylpropyl)-2,3,6,9-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
0.4356641993333336

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.40813956980946

> <JCHEM_PKA_STRONGEST_BASIC>
2.4238107803722104

> <JCHEM_POLAR_SURFACE_AREA>
69.30000000000001

> <JCHEM_REFRACTIVITY>
57.369

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07954

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-isobutyl-1-methyl-7H-xanthine

> <SYNONYMS>
1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione; 1-methyl-3-isobutylxanthine; 3-isobutyl-1-methyl-3,7-dihydro-1H-purine-2,6-dione; 3-isobutyl-1-methylxanthine; 3-Isobutyl-1-methyxanthine; IBMX

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