Mrv1652302241718312D          

 17 16  0  0  0  0            999 V2000
    1.6322    1.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019    0.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841   -0.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2895    0.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2408    0.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4736   -0.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273   -0.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4736   -1.1038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2408   -1.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2408   -2.3413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9553   -1.1038    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9553   -0.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6698    0.1337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711    0.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4890    1.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0193    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9894    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  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
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  CHG  2  11  -1  17   1
M  END
> <DATABASE_ID>
DBSALT002235

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CC(C)CC1(CC=C)C(=O)NC(=O)[N-]C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N2O3.Na/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15;/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16);/q;+1/p-1

> <INCHI_KEY>
LIZXGILRVOONMO-UHFFFAOYSA-M

> <FORMULA>
C11H15N2NaO3

> <MOLECULAR_WEIGHT>
246.242

> <EXACT_MASS>
246.09803663

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
22.061476011842466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
1.5892632603333325

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.151206288215349

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.481397724138178

> <JCHEM_POLAR_SURFACE_AREA>
72.47

> <JCHEM_REFRACTIVITY>
57.247000000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.20e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002235

> <NAME>
Butalbital sodium

> <DRUG_DRUGBANK_ID>
DB00241

> <DRUG_NAME>
Butalbital

> <CAS_NUMBER>
23554-70-3

> <UNII>
BBH31P2ABJ

$$$$