4687
  -OEChem-06132013233D

 21 22  0     0  0  0  0  0  0999 V2000
   -0.0879   -2.3941   -0.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0368    1.2726   -0.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875   -0.3123    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6008   -0.5969    0.0136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7809    1.6580   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534    1.8789    0.0040 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277   -0.1925    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972    1.1559    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023   -1.1846   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8931    0.8088   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.9614    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615   -1.5302   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255   -1.5250    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9013    2.6655   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637    1.1580    0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6156   -2.0937   -0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9268   -1.2860    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091   -2.1032    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6824   -1.0160    0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859   -2.2522    0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7332   -2.0647   -0.9317 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 12  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  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 15  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>
DBMET00223

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$