Marvin  05150917472D          

 32 33  0  0  1  0            999 V2000
   13.7004  -18.7316    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.9859  -19.1441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9859  -19.9691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7004  -20.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4148  -19.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4148  -19.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1609  -19.1441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1609  -19.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7004  -21.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9859  -21.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4148  -21.6191    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.5775  -20.5525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4464  -18.7316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7319  -19.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0175  -18.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3030  -19.1441    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5885  -18.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8741  -19.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1596  -19.5566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7319  -19.9691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9859  -18.3191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1609  -18.3191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7443  -17.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1293  -20.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8438  -19.9691    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.5112  -21.3163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8786  -20.5776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2897  -20.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5582  -20.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6951  -21.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3971  -19.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6275  -22.3720    0.0000 Na  0  3  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  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  2  0  0  0  0
  7 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  3  0  0  0  0
 14 20  2  0  0  0  0
  2 21  1  6  0  0  0
  7 22  1  6  0  0  0
 22 23  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 26 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  CHG  2  11  -1  32   1
M  END
> <ID>
CHEBI:3490

> <NAME>
cefmetazole sodium

> <DEFINITION>
An organic sodium salt that is the sodium salt of cefmetazole.

> <STAR>
3

> <SYNONYM>
Zefazone; SKF 83088 sodium; CS 1170 sodium; CMZ sodium; CMZ; cefmetazone; Cefmetazon; Cefmetazole sodium

> <IUPAC_NAME>
sodium 6beta-{[(cyanomethyl)sulfanyl]acetamido}-6alpha-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylate

> <FORMULA>
C15H16N7O5S3.Na; C15H16N7NaO5S3

> <MASS>
493.51600

> <MONOISOTOPIC_MASS>
493.02727

> <CHARGE>
0

> <SMILES>
[Na+].[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)CSCC#N)OC)C([O-])=O

> <INCHI>
InChI=1S/C15H17N7O5S3.Na/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25;/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25);/q;+1/p-1/t13-,15+;/m1./s1

> <INCHIKEY>
BITQGIOJQWZUPL-PBCQUBLHSA-M

> <BEILSTEIN_REGISTRY_NUMBER>
5403925

> <CAS_REGISTRY_NUMBER>
56796-39-5

> <REAXYS_REGISTRY_NUMBER>
5403925

> <CHEMIDPLUS>
56796-39-5

> <KEGG_COMPOUND_ACCESSION>
C08104

> <KEGG_DRUG_ACCESSION>
D00911

> <PUBMED_CITATION>
17939016; 6176550

$$$$