allobarbital
  CDK     0223171732
null
 15 15  0  0  0  0  0  0  0  0999 V2000
   -0.7161   -1.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301   -2.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441   -1.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -1.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161   -3.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -3.3778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -0.9043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280   -2.1421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301   -1.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280   -2.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421   -3.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  1  3  1  0  0  0  0 
  2  4  2  0  0  0  0 
  3  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  3  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  6  9  2  0  0  0  0 
  6 10  1  0  0  0  0 
  7 11  2  0  0  0  0 
  7 12  1  0  0  0  0 
  8 13  2  0  0  0  0 
 10 14  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
M  END
> <ID>
CHEBI:134875

> <NAME>
allobarbital

> <STAR>
2

> <SYNONYM>
diallylbarbituric acid; diallylbarbital; barbidal; allylbarbitural; allobarbitone

> <FORMULA>
C10H12N2O3

> <MASS>
208.214

> <MONOISOTOPIC_MASS>
208.08479

> <CHARGE>
0

> <SMILES>
C(C=C)C1(CC=C)C(=O)NC(NC1=O)=O

> <INCHI>
InChI=1S/C10H12N2O3/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15)

> <INCHIKEY>
FDQGNLOWMMVRQL-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
52-43-7

$$$$