Ketcher 02191914552D 1   1.00000     0.00000     0

 24 24  0     0  0            999 V2000
    8.9616   -9.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9616  -10.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8219   -9.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0303   -9.4709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8219  -11.2877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0303  -11.1080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6948   -9.8008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8219   -8.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4456  -10.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5878   -8.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6948  -10.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8219  -12.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6010   -9.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5884  -11.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5604  -10.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4222  -10.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6904  -10.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5645   -9.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4222  -11.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6904  -11.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6944   -8.6259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4263   -8.6302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5604  -12.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5180   -8.6197    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  4  9  1  0     0  0
  4 10  1  0     0  0
  5 11  1  0     0  0
  5 12  1  0     0  0
  7 13  1  0     0  0
 11 14  2  0     0  0
  6  9  2  0     0  0
  7 11  1  0     0  0
  1  2  2  0     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  2  6  1  0     0  0
  3  7  1  0     0  0
  3  8  2  0     0  0
 15 16  2  0     0  0
 15 17  1  0     0  0
 15 18  1  0     0  0
 16 19  1  0     0  0
 17 20  2  0     0  0
 18 21  2  0     0  0
 18 22  1  0     0  0
 19 23  2  0     0  0
 20 23  1  0     0  0
M  CHG  2  22  -1  24   1
M  END
> <ID>
CHEBI:32140

> <NAME>
sodium caffeine benzoate

> <DEFINITION>
A  mixture of caffeine and sodium benzoate. It is used for the treatment of acute respiratory depression associated with overdosage of CNS depressant drugs and also used in combination with ergotamine to prevent vascular headaches.

> <STAR>
3

> <SYNONYM>
sodium caffeine benzoate; sodium benzoate--1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione; sodium benzoate and caffeine; caffeine sodium benzoate; caffeine benzoic acid sodium salt; caffeine and sodium benzoate

> <IUPAC_NAME>
sodium 1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione benzoate

> <BRAND_NAME>
Annaca

> <FORMULA>
C8H10N4O2.C7H5O2.Na

> <MASS>
338.299

> <MONOISOTOPIC_MASS>
338.09910

> <CHARGE>
0

> <SMILES>
C12=C(N(C(=O)N(C)C1=O)C)N=CN2C.C1(=CC=CC=C1)C(=O)[O-].[Na+]

> <INCHI>
InChI=1S/C8H10N4O2.C7H6O2.Na/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;8-7(9)6-4-2-1-3-5-6;/h4H,1-3H3;1-5H,(H,8,9);/q;;+1/p-1

> <INCHIKEY>
JWBPVFVNISJVEM-UHFFFAOYSA-M

> <CAS_REGISTRY_NUMBER>
8000-95-1

> <CHEMIDPLUS>
8000-95-1

> <KEGG_COMPOUND_ACCESSION>
C13403

> <KEGG_DRUG_ACCESSION>
D02409

> <PUBMED_CITATION>
15810401; 29768288; 9952095

$$$$