79437
  -OEChem-06132013213D

 25 26  0     0  0  0  0  0  0999 V2000
    0.3138   -2.6342    0.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2595    1.0156    0.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7564    0.8457   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669    1.4035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9030   -0.6637   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8223   -0.8337   -0.0113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4900    1.5464   -0.0016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447   -0.4424   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2946    0.8691   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5391   -1.4279    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1083    0.5693   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589    0.6046   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346    2.8534    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5502   -1.9505   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9534   -1.7553   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5841    2.5543   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604    3.2708   -0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1899    3.1385    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6645    3.2670    0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2554   -2.5055   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6360   -1.8211   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2618   -2.5018    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939   -1.2546   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7754   -2.5542   -0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289   -2.2044    0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00222

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$