1412
  Mrv0541 02231215282D          

 13 14  0  0  0  0            999 V2000
    3.0791    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    0.6639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.6639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305    1.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01412

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=NC2=C1C(=O)NC(=O)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)

> <INCHI_KEY>
InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.84759944556188

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
180.06472552

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H8N4O2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
-0.7693216573333334

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MASS>
180.164

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.28030481882757

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9071824149877291

> <JCHEM_POLAR_SURFACE_AREA>
67.23

> <JCHEM_REFRACTIVITY>
44.9345

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
theobromine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01412

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Theobromine

$$$$