Mrv1909 01272021182D          

 16 16  0  0  0  0            999 V2000
    0.5330   -1.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713    1.1540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174   -1.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713   -1.3255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175   -0.0881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -0.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -0.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713    0.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581   -0.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715    0.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175   -0.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706    0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0568   -0.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330    1.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957    0.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174    1.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3 11  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  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  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13377

> <DATABASE_NAME>
drugbank

> <SMILES>
CC\C=C(/C)C1(CC)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/h6H,4-5H2,1-3H3,(H2,12,13,14,15,16)/b7-6+

> <INCHI_KEY>
RAFOHKSPUDGZPR-VOTSOKGWSA-N

> <FORMULA>
C11H16N2O3

> <MOLECULAR_WEIGHT>
224.26

> <EXACT_MASS>
224.116092383

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.4203106825050511

> <JCHEM_AVERAGE_POLARIZABILITY>
22.77354264134165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethyl-5-[(2E)-pent-2-en-2-yl]-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
1.4876717653333333

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.806427296588929

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.140181452393236

> <JCHEM_POLAR_SURFACE_AREA>
75.27

> <JCHEM_REFRACTIVITY>
58.85289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prinomastat

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13377

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Vinbarbital

> <SYNONYMS>
Vinbarbital; Vinbarbitalum

> <SALTS>
Vinbarbital sodium

$$$$