Mrv1909 01272021222D          

 17 16  0  0  0  0            999 V2000
    0.5317   -1.3246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8724    1.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3187   -1.3246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8724   -1.3246    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6186   -0.0872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727   -0.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727   -0.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8724    0.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6568   -0.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727    0.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186   -0.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693    0.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555   -0.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5317    1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8944    0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162    1.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5498   -1.4899    0.0000 Na  0  3  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  CHG  2   4  -1  17   1
M  END
> <DATABASE_ID>
DBSALT002926

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N2O3.Na/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);/q;+1/p-1/b7-6+;

> <INCHI_KEY>
OQLZQQCXUHKXAD-UHDJGPCESA-M

> <FORMULA>
C11H15N2NaO3

> <MOLECULAR_WEIGHT>
246.242

> <EXACT_MASS>
246.09803663

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.4203106825050511

> <JCHEM_AVERAGE_POLARIZABILITY>
22.370908678278134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 5-ethyl-2,4,6-trioxo-5-[(2E)-pent-2-en-2-yl]-1,3-diazinan-1-ide

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.4876717653333333

> <ALOGPS_LOGS>
-2.06

> <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>
72.47

> <JCHEM_REFRACTIVITY>
58.052899999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prinomastat

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002926

> <NAME>
Vinbarbital sodium

> <DRUG_DRUGBANK_ID>
DB13377

> <DRUG_NAME>
Vinbarbital

> <CAS_NUMBER>
125-44-0

> <UNII>
BAS6234GZ7

$$$$