Marvin  11070511332D          

 17 17  0  0  0  0            999 V2000
    0.6195   -3.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319   -2.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569   -2.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2695   -1.9208    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.8569   -1.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0945   -1.9208    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6820   -2.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0945   -3.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0945   -1.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -0.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8089   -0.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5234   -1.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2379   -0.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5234   -1.9208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8089   -2.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8089   -3.1583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820   -4.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17  8  2  0  0  0  0
M  END
> <ID>
CHEBI:9073

> <NAME>
secobarbital

> <DEFINITION>
A member of the class of  barbiturates that is barbituric acid in which the hydrogens at position 5 are substituted by prop-2-en-1-yl and pentan-2-yl groups.

> <STAR>
3

> <SYNONYM>
Seconal; secobarbitone; secobarbital; quinalbarbitone; 5-allyl-5-(1-methylbutyl)pyrimidine-2,4,6(1H,3H,5H)-trione; 5-allyl-5-(1-methylbutyl)barbituric acid; 5-allyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione; 5-(1-methylbutyl)-5-(2-propenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione; (+-)-secobarbital

> <IUPAC_NAME>
5-(pentan-2-yl)-5-(prop-2-en-1-yl)-pyrimidine-2,4,6(1H,3H,5H)-trione

> <INN>
secobarbitalum; secobarbital

> <FORMULA>
C12H18N2O3

> <MASS>
238.28300

> <MONOISOTOPIC_MASS>
238.13174

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)

> <INCHIKEY>
KQPKPCNLIDLUMF-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
225330

> <CAS_REGISTRY_NUMBER>
76-73-3

> <GMELIN_REGISTRY_NUMBER>
283703

> <REAXYS_REGISTRY_NUMBER>
225330

> <CHEMIDPLUS>
76-73-3

> <DRUGBANK_ACCESSION>
DB00418

> <KEGG_DRUG_ACCESSION>
D00430

> <NIST_CHEMISTRY_WEBBOOK>
76-73-3

> <WIKIPEDIA_ACCESSION>
Secobarbital

$$$$