Marvin  02241114132D          

 17 16  0  0  0  0            999 V2000
    6.7196  -21.2490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0051  -21.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0051  -22.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7196  -22.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4342  -22.4864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4342  -21.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1485  -21.2490    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    6.7196  -23.7240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2907  -21.2490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5102  -23.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2873  -22.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754  -22.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6910  -23.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8356  -23.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879  -23.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3697  -23.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6771  -22.0955    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  4  8  2  0  0  0  0
  2  9  2  0  0  0  0
 10  3  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  CHG  2   7  -1  17   1
M  END
> <ID>
CHEBI:9561

> <NAME>
thiopental sodium

> <DEFINITION>
An organic sodium salt having thiopental(1−) as the counter-ion.

> <STAR>
3

> <SYNONYM>
thiopentone sodium; sodium thiopentone; sodium thiopentobarbital; sodium thiopental; sodium pentothiobarbital; sodium pentothal; sodium 5-ethyl-5-(1-methylbutyl)-2-thiobarbiturate; sodium (+-)-5-ethyl-5-(1-methylbutyl)-2-thiobarbiturate; penthiobarbital sodium; monosodium 5-ethyl-5-(1-methylbutyl) thiobarbiturate

> <IUPAC_NAME>
sodium 5-ethyl-4,6-dioxo-5-(pentan-2-yl)-1,4,5,6-tetrahydropyrimidine-2-thiolate

> <INN>
tiopental sodico; thiopentalum natricum; thiopental sodium; thiopental sodique

> <FORMULA>
C11H17N2NaO2S; C11H17N2O2S.Na

> <MASS>
264.32000

> <MONOISOTOPIC_MASS>
264.09084

> <CHARGE>
0

> <SMILES>
[Na+].CCCC(C)C1(CC)C(=O)NC([S-])=NC1=O

> <INCHI>
InChI=1S/C11H18N2O2S.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;+1/p-1

> <INCHIKEY>
AWLILQARPMWUHA-UHFFFAOYSA-M

> <CAS_REGISTRY_NUMBER>
71-73-8

> <REAXYS_REGISTRY_NUMBER>
5198928

> <CHEMIDPLUS>
71-73-8

> <DRUGBANK_ACCESSION>
DB00599

> <KEGG_DRUG_ACCESSION>
D00714

> <WIKIPEDIA_ACCESSION>
Thiopental

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