Mrv1652312081619112D          

 18 18  0  0  0  0            999 V2000
   -0.7894    0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591    0.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4554   -0.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1699    0.0505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4554   -1.1870    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2591   -1.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591   -2.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9736   -1.1870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9736   -0.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6880    0.0505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6880   -1.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712    0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0109    1.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194    2.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318    1.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6140    1.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837    0.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
M  CHG  2   5  -1  18   1
M  END
> <DATABASE_ID>
DBSALT000914

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CN1C(=O)[N-]C(=O)C(C)(C1=O)C1=CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N2O3.Na/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16;/h6H,3-5,7H2,1-2H3,(H,13,15,17);/q;+1/p-1

> <INCHI_KEY>
SQMCFUSVGSBKFK-UHFFFAOYSA-M

> <FORMULA>
C12H15N2NaO3

> <MOLECULAR_WEIGHT>
258.253

> <EXACT_MASS>
258.09803663

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.652788928463487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
1.2476219283333332

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.4051085924581885

> <JCHEM_POLAR_SURFACE_AREA>
63.68000000000001

> <JCHEM_REFRACTIVITY>
61.147400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000914

> <NAME>
Hexobarbital sodium

> <DRUG_DRUGBANK_ID>
DB01355

> <DRUG_NAME>
Hexobarbital

> <CAS_NUMBER>
50-09-9

> <UNII>
I788X867K7

$$$$