Mrv1909 01012015362D          

 16 16  0  0  0  0            999 V2000
   -0.8899    1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5470   -1.2422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753   -0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5470    1.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004    0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  7  2  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13770

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC(C)C1(C=C)C(=O)NC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h5,7H,2,4,6H2,1,3H3,(H2,12,13,14,15,16)

> <INCHI_KEY>
KGKJZEKQJQQOTD-UHFFFAOYSA-N

> <FORMULA>
C11H16N2O3

> <MOLECULAR_WEIGHT>
224.26

> <EXACT_MASS>
224.116092383

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.42035643297065894

> <JCHEM_AVERAGE_POLARIZABILITY>
22.705448453037917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethenyl-5-(pentan-2-yl)-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
1.5892632603333325

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.806369499230131

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.14009996283818

> <JCHEM_POLAR_SURFACE_AREA>
75.27

> <JCHEM_REFRACTIVITY>
58.047

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mizolastine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13770

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Vinylbital

> <SYNONYMS>
Vinilbital; Vinylbital; Vinylbitalum

> <INTERNATIONAL_BRANDS>
Bykonox; Speda

$$$$