241
  Mrv1909 05011917292D          

 18 18  0  0  0  0            999 V2000
   -0.3422    1.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4701    1.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    2.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7523    0.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2220    0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3082    0.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207    0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510    1.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365   -0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510    0.2178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365   -1.0196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2220   -1.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2220   -2.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924   -1.0196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924   -0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2068    0.2178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4634    1.1953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4028   -0.0686    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  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 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
  8 17  1  0  0  0  0
  7 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02453

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)CC1(CC(O)CO)C(=O)NC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N2O5/c1-6(2)3-11(4-7(15)5-14)8(16)12-10(18)13-9(11)17/h6-7,14-15H,3-5H2,1-2H3,(H2,12,13,16,17,18)

> <INCHI_KEY>
PNGVJCHFMKMWDC-UHFFFAOYSA-N

> <FORMULA>
C11H18N2O5

> <MOLECULAR_WEIGHT>
258.274

> <EXACT_MASS>
258.121571688

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
25.065631420573727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(2,3-dihydroxypropyl)-5-(2-methylpropyl)-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
-0.68

> <JCHEM_LOGP>
-0.6183309770000004

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.85340196370618

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.183574329420884

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9368095986234426

> <JCHEM_POLAR_SURFACE_AREA>
115.73000000000002

> <JCHEM_REFRACTIVITY>
61.2931

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cycloguanil pamoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02453

> <NAME>
5-isobutyl-5-(2,3-dihydroxypropyl) barbituric acid

> <UNII>
S3AAC9B2CP

$$$$