5429
  -OEChem-10051719353D

 21 22  0     0  0  0  0  0  0999 V2000
    1.0169    2.5593    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2233    0.7239    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0485   -0.2897   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263   -0.7738   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941    1.6022   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813   -2.0534    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7793    0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389   -0.8897    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079    1.5577   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066    0.5172   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378   -1.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2674   -1.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2847    0.4546   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8008   -2.3089    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100    2.5297    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0485   -2.5526    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476   -2.5534   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287   -1.7011   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153    1.0747   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154    1.0741    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -0.2394   -0.0004 H   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
  5 15  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
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01412

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YAPQBXQYLJRXSA-UHFFFAOYSA-N/SDF?record_type=3d

> <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>
YAPQBXQYLJRXSA-UHFFFAOYSA-N

> <FORMULA>
C7H8N4O2

> <MOLECULAR_WEIGHT>
180.164

> <EXACT_MASS>
180.06472552

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.84759944556188

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <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_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

$$$$