Mrv1718009111814062D          

 18 17  0  0  0  0            999 V2000
   -1.7000    0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053    1.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211    2.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1730    0.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8875    0.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091    1.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8375    2.0124    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2178    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.2178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.6303    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  7  5  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 13 10  1  0  0  0  0
 14  4  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  2  0  0  0  0
 17 10  2  0  0  0  0
M  CHG  2  15  -1  18   1
M  END
> <DATABASE_ID>
DBSALT002515

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H15BrN2O3.Na/c1-6(2)11(5-7(3)12)8(15)13-10(17)14(4)9(11)16;/h6H,3,5H2,1-2,4H3,(H,13,15,17);/q;+1/p-1

> <INCHI_KEY>
OJFQAJVRMVQQHN-UHFFFAOYSA-M

> <FORMULA>
C11H14BrN2NaO3

> <MOLECULAR_WEIGHT>
325.138

> <EXACT_MASS>
324.00855

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.947432765854217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 5-(2-bromoprop-2-en-1-yl)-1-methyl-2,6-dioxo-5-(propan-2-yl)-1,2,5,6-tetrahydropyrimidin-4-olate

> <JCHEM_LOGP>
1.9814350533333327

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6076151615856156

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2118594846051445

> <JCHEM_POLAR_SURFACE_AREA>
72.8

> <JCHEM_REFRACTIVITY>
76.90289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sodium 5-(2-bromoprop-2-en-1-yl)-5-isopropyl-1-methyl-2,6-dioxopyrimidin-4-olate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002515

> <NAME>
Enibomal sodium

> <DRUG_DRUGBANK_ID>
DB13229

> <DRUG_NAME>
Enibomal

> <CAS_NUMBER>
3329-16-6

> <UNII>
M2BUZ8YH0F

$$$$