Mrv1652302241718312D          

 16 15  0  0  0  0            999 V2000
    0.3565    1.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6386    0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4511    0.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228   -0.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5373    0.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228   -1.0605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083   -1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083   -2.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6061   -1.0605    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6061   -0.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206    0.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220    0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2344    0.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647    1.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8944    0.0000    0.0000 Na  0  3  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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  CHG  2  10  -1  16   1
M  END
> <DATABASE_ID>
DBSALT002230

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CC(C)C1(CC=C)C(=O)NC(=O)[N-]C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O3.Na/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14;/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15);/q;+1/p-1

> <INCHI_KEY>
HLFOAHHCDKJHCJ-UHFFFAOYSA-M

> <FORMULA>
C10H13N2NaO3

> <MOLECULAR_WEIGHT>
232.215

> <EXACT_MASS>
232.08238657

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.097398785611976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 2,4,6-trioxo-5-(prop-2-en-1-yl)-5-(propan-2-yl)-1,3-diazinan-1-ide

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
1.144694595333333

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.14844819302882

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.478869260649751

> <JCHEM_POLAR_SURFACE_AREA>
72.47

> <JCHEM_REFRACTIVITY>
52.646

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 5-isopropyl-2,4,6-trioxo-5-(prop-2-en-1-yl)-1,3-diazinan-1-ide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002230

> <NAME>
Aprobarbital sodium

> <DRUG_DRUGBANK_ID>
DB01352

> <DRUG_NAME>
Aprobarbital

> <CAS_NUMBER>
125-88-2

> <UNII>
6T90V76R18

$$$$