Mrv0541 02241205322D          

 21 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.2393    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8116    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972   -1.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682   -1.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.3725    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  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
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  CHG  2   1   1  20  -1
M  END
> <DATABASE_ID>
CHEM002214

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].CCCC(CCC)C(O)=O.CCCC(CCC)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2C8H16O2.Na/c2*1-3-5-7(6-4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+1/p-1

> <INCHI_KEY>
MSRILKIQRXUYCT-UHFFFAOYSA-M

> <FORMULA>
C16H31NaO4

> <MOLECULAR_WEIGHT>
310.4047

> <EXACT_MASS>
310.212004155

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.017829389405524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 2-propylpentanoic acid 2-propylpentanoate

> <JCHEM_LOGP>
2.7984510709999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.144389811177235

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
40.249100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sodium valproic acid valproate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2814

> <NAME>
Divalproex sodium

> <CAS>
76584-70-8

> <SYNONYMS>
2-n-propyl-n-valeric acid; 2-PROPYL-pentanoic acid; 2-Propylpentanoic acid; 2-Propylvaleric acid; 4-heptanecarboxylic acid; Acide valproique; Acido valproico; Acidum valproicum; Convulex; Depacon; Depakene; Depakine; Depakote; Depakote ER; Deprakine; di-n-propylacetic acid; Di-N-propylessigsaeure; Di-n-propylessigsäure; Dipropylacetic acid; DPA; Encorate; Epilim; Epival; n-DPA; Stavzor; Valcote; Valparin; Valproate; Valproic; VALPROIC acid; Valproinsaeure; Valproinsäure; VPA

> <TYPES>
Drug; Enzyme Inhibitor; Anticonvulsant; Antimanic Agent; GABA Agent; Synthetic Compound; Human Neurotoxin

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