Mrv1909 12062221142D          

 21 18  0  0  0  0            999 V2000
    1.1634   -2.1376    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    1.0312    0.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062    0.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    1.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312    1.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437    2.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437    1.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -0.0057    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2062   -0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312   -0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437   -0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    0.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062    0.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    1.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312    1.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437    2.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437    1.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -0.0057    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2062   -0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312   -0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437   -0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  CHG  3   1   2   8  -1  18  -1
M  STY  1   1 SRU
M  SCN  1   1 HT 
M  SAL   1 10   2   3   4   5   6   7   8   9  10  11
M  SDI   1  4   -1.8562   -1.1327   -1.8562    2.5501
M  SDI   1  4    1.8562    2.5501    1.8562   -1.1327
M  SMT   1 2
M  END
> <DATABASE_ID>
DBSALT003326

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
LKLLHOIUJVEAGU-UHFFFAOYSA-L

> <FORMULA>
C24H45MgO6

> <MOLECULAR_WEIGHT>
453.924

> <EXACT_MASS>
453.30720445

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
5.82

> <ALOGPS_LOGS>
-4.64

> <ALOGPS_SOLUBILITY>
7.16e-03 g/l

> <DRUGBANK_ID>
DBSALT003326

> <NAME>
Magnesium Valproate

> <DRUG_DRUGBANK_ID>
DB00313

> <DRUG_NAME>
Valproic acid

> <CAS_NUMBER>
62959-43-7

> <UNII>
Q400352CM2

$$$$