Mrv0541 02231214352D          

 10  9  0  0  0  0            999 V2000
   -1.4289    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00313

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC(CCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)

> <INCHI_KEY>
NIJJYAXOARWZEE-UHFFFAOYSA-N

> <FORMULA>
C8H16O2

> <MOLECULAR_WEIGHT>
144.2114

> <EXACT_MASS>
144.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9862476851069626

> <JCHEM_AVERAGE_POLARIZABILITY>
16.996878483662726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-propylpentanoic acid

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.7984510709999997

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.144389811177235

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
40.2491

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00313

> <SECONDARY_ACCESSION_NUMBERS>
APRD00256; DB00510; APRD00066

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Valproic acid

> <SYNONYMS>
2-n-propyl-n-valeric acid; 2-propyl-pentanoic acid; 2-Propylpentanoic Acid; 2-Propylvaleric Acid; 4-heptanecarboxylic acid; acide valproïque; ácido valproico; acidum valproicum; di-n-propylacetic acid; Di-n-propylessigsäure; Dipropylacetic acid; DPA; n-DPA; Valproate; Valproic acid; Valproinsäure; VPA

> <PRODUCTS>
Apo-divalproex; Apo-valproic Acid; Apo-valproic Acid Oral Solution; Depacon; Depakene; Depakene Cap 500mg; Depakote; Depakote ER; Depakote Sprinkles; Deproic Syrup; Divalproex; Divalproex Sodium; Divalproex Sodium DR; Divalproex Sodium Delayed Release; Divalproex Sodium Delayed Release (Sprinkle); Divalproex Sodium Delayed-Release; Divalproex Sodium Delayed-release; Divalproex Sodium Dr; Divalproex Sodium ER; Divalproex Sodium Extended Release; Divalproex Sodium Extended-Release; Divalproex Sodium Extended-release; Divalproex SodiumDelayed-Release Delayed-Release; Divalproex sodium; Divalproex-125; Divalproex-250; Divalproex-500; Divaproex Sodium; Dom-divalproex; Dom-valproic Acid; Dom-valproic Acid E.C.; Epiject I.V.; Epival; Epival ER; Ftp-valproic Acid; Jamp Valproic Acid Oral Solution; Myl-divalproex; Mylan-divalproex; Mylan-valproic; Novo-valproic; PHL-divalproex; PHL-valproic Acid; PHL-valproic Acid E.C.; PMS-divalproex (125mg); PMS-divalproex (250mg); PMS-divalproex (500mg); PMS-valproic Acid; PMS-valproic Acid E.C.; Penta-valproic Capsules; Ratio-valproic; Ratio-valproic - Ecc 500mg; Ratio-valproic 50mg/ml Syrup; Ratio-valproic-cap 250mg; Sandoz Valproic; Stavzor; Teva-divalproex; Valproate Sodium; Valproic; Valproic Acid; Valproic Acid Oral Solution; Valproic acid; Valproic-250

> <INTERNATIONAL_BRANDS>
Convulex; Depakine; Deprakine; Encorate; Epilim; Valcote; Valparin

> <SALTS>
Divalproex sodium; Magnesium Valproate; Valproate sodium

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