Mrv1909 06132017212D          

 15 16  0  0  0  0            999 V2000
   -2.1192    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4046    0.4126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4046   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090    0.6676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900    1.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641    1.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 12 13  1  0  0  0  0
 13  2  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00222

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(=O)NC2=C1C(=O)N(C)C(=O)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)

> <INCHI_KEY>
BYXCFUMGEBZDDI-UHFFFAOYSA-N

> <FORMULA>
C8H10N4O3

> <MOLECULAR_WEIGHT>
210.19

> <EXACT_MASS>
210.075290206

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.033216148696313855

> <JCHEM_AVERAGE_POLARIZABILITY>
19.80959839867217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,7-trimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
-0.8731647386666664

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.463980111537293

> <JCHEM_PKA_STRONGEST_BASIC>
-5.670348659606715

> <JCHEM_POLAR_SURFACE_AREA>
72.96000000000001

> <JCHEM_REFRACTIVITY>
60.3187

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e+01 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>
DBMET00222

> <NAME>
1,3,7-Trimethyluric acid

> <CAS_NUMBER>
5415-44-1

> <UNII>
Z61UN6MHB7

$$$$