241
  Mrv1909 05011917322D          

 17 17  0  0  0  0            999 V2000
    4.7294    0.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8715    0.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3004   -2.3091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148   -1.0716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859   -1.0716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3004    0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3004    1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880    0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148   -0.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859   -0.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4754    1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    2.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0629    0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3004   -1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504    1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3004    3.0237    0.0000 O   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 15  2  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 16  2  0  0  0  0
 13 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02454

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N2O4/c1-3-4-11(5-7(2)6-14)8(15)12-10(17)13-9(11)16/h3,7,14H,1,4-6H2,2H3,(H2,12,13,15,16,17)

> <INCHI_KEY>
GDEDPNASXXOSJC-UHFFFAOYSA-N

> <FORMULA>
C11H16N2O4

> <MOLECULAR_WEIGHT>
240.259

> <EXACT_MASS>
240.111007003

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.427576608084614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(3-hydroxy-2-methylpropyl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
0.23053837366666627

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.15118910807474

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.481381992824435

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7097027413646495

> <JCHEM_POLAR_SURFACE_AREA>
95.5

> <JCHEM_REFRACTIVITY>
59.89869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cycloguanil pamoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02454

> <NAME>
5-allyl-5-(3-hydroxy-2-methyl-1-propyl) barbituric acid

$$$$