Mrv0541 12161418412D          

 12 11  0  0  0  0            999 V2000
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  1  1  0  0  0  0
  9  5  1  0  0  0  0
 10  2  1  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08908

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(=C(\[H])C(=O)OC)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+

> <INCHI_KEY>
LDCRTTXIJACKKU-ONEGZZNKSA-N

> <FORMULA>
C6H8O4

> <MOLECULAR_WEIGHT>
144.1253

> <EXACT_MASS>
144.042258744

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.762322564836051

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-dimethyl (2E)-but-2-enedioate

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
0.7175404473333331

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.5267283323427785

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
34.1452

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08908

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Dimethyl fumarate

> <SYNONYMS>
(E)-But-2-enedioic acid dimethyl ester; 1,2-bis(methoxycarbonyl)-trans-ethylene; Dimethyl fumarate; Dimethyl trans-ethylenedicarboxylate; Dimethylfumarat; Fumaric acid, dimethyl ester; trans-1,2-Ethylenedicarboxylic acid dimethyl ester; trans-Butenedioic acid dimethyl ester

> <PRODUCTS>
Ach-dimethyl Fumarate; Apo-dimethyl Fumarate; Auro-dimethyl Fumarate; Dimethyl Fumarate; Dimethyl Fumarate Accord; Dimethyl Fumarate Mylan; Dimethyl Fumarate Neuraxpharm; Dimethyl Fumarate Polpharma; Dimethyl Fumarate Teva; Dimethyl fumarate; Gln-dimethyl Fumarate; Jamp Dimethyl Fumarate; Mar-dimethyl Fumarate; PMS-dimethyl Fumarate; Sandoz Dimethyl Fumarate; Sandoz Dimethyl Fumarate Delayed-release Capsules; Skilarence; Tecfidera; Teva-dimethyl Fumarate

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