Mrv0541 08221314092D          

 16 15  0  0  0  0            999 V2000
   -0.7100    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4112    0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743    0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1797    1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5987    0.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4619    0.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7829   -0.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460   -0.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684   -1.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7829   -1.1217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460   -1.1217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974    0.1158    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3605    0.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684   -2.3592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7367    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
M  CHG  2  13  -1  16   1
M  END
> <DATABASE_ID>
DBSALT000312

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O3.Na/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14;/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15);/q;+1/p-1

> <INCHI_KEY>
QORQZMBCPRBCAB-UHFFFAOYSA-M

> <FORMULA>
C10H15N2NaO3

> <MOLECULAR_WEIGHT>
234.2275

> <EXACT_MASS>
234.098037031

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8266357722449347

> <JCHEM_AVERAGE_POLARIZABILITY>
20.80963232266935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 5-(butan-2-yl)-5-ethyl-6-hydroxy-2-oxo-2,5-dihydropyrimidin-4-olate

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
2.1836841903333335

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.0601418226837644

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3262622008398066

> <JCHEM_PKA_STRONGEST_BASIC>
-4.059012092913678

> <JCHEM_POLAR_SURFACE_AREA>
85.08000000000001

> <JCHEM_REFRACTIVITY>
64.5956

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000312

> <NAME>
Butabarbital sodium

> <DRUG_DRUGBANK_ID>
DB00237

> <DRUG_NAME>
Butabarbital

> <CAS_NUMBER>
143-81-7

> <UNII>
9WTD50I918

$$$$