Marvin  11041015052D          

 17 17  0  0  0  0            999 V2000
   10.5905   -8.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5905   -9.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7240   -7.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4264   -7.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4264  -10.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7240  -10.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8880   -8.2350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2624   -8.2350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4264  -11.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7240  -11.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0215   -7.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1289   -7.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5905  -12.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1524   -8.2671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0503   -6.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9980   -8.2671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0844   -6.2624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17 12  2  0  0  0  0
M  END
> <ID>
CHEBI:4995

> <NAME>
felbamate

> <DEFINITION>
The bis(carbamate ester) of 2-phenylpropane-1,3-diol. An anticonvulsant, it is used in the treatment of epilepsy.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:250451

> <SYNONYM>
Felbamate; Carbamic acid 3-carbamoyloxy-2-phenyl-propyl ester; carbamic acid 2-phenyltrimethylene ester; 2-phenyl-1,3-propanediol dicarbamate

> <IUPAC_NAME>
2-phenylpropane-1,3-diyl dicarbamate

> <INN>
felbamatum; felbamato; felbamate

> <FORMULA>
C11H14N2O4

> <MASS>
238.23990

> <MONOISOTOPIC_MASS>
238.09536

> <CHARGE>
0

> <SMILES>
NC(=O)OCC(COC(N)=O)c1ccccc1

> <INCHI>
InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)

> <INCHIKEY>
WKGXYQFOCVYPAC-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
25451-15-4

> <REAXYS_REGISTRY_NUMBER>
3345236

> <CHEMIDPLUS>
25451-15-4

> <DRUGBANK_ACCESSION>
DB00949

> <KEGG_COMPOUND_ACCESSION>
C07501

> <KEGG_DRUG_ACCESSION>
D00536

> <LINCS_ACCESSION>
LSM-4232

> <NIST_CHEMISTRY_WEBBOOK>
25451-15-4

> <WIKIPEDIA_ACCESSION>
Felbamate

> <PUBMED_CITATION>
12825948; 12873507; 18311896

$$$$