Marvin  11200909272D          

 32 33  0  0  1  0            999 V2000
   19.2756  -10.5160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2756  -11.3410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9769  -11.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6782  -11.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6782  -10.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9769  -10.1035    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.4506  -10.5160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4506  -11.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079  -10.1035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0066  -10.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0066  -11.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079  -11.7536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3053  -10.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4207  -11.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5628  -10.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2756   -9.6909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9440  -10.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2428  -10.4747    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4903  -11.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3153  -11.2998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3053   -9.2784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9769  -12.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6782  -12.9912    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.2344  -12.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9952  -11.9598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1309  -11.3277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8505  -11.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5487  -11.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8505  -12.5525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0121   -8.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0121   -8.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7605  -12.9926    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  6  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 13 21  2  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 19 25  1  0  0  0  0
 14 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  CHG  2  23  -1  32   1
M  END
> <ID>
CHEBI:3498

> <NAME>
cefotaxime sodium

> <DEFINITION>
A cephalosporin organic sodium salt having acetoxymethyl and [2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side-groups.

> <STAR>
3

> <SYNONYM>
Sodium cefotaxime; Sodium 7-(2-(2-amino-4-thiazolyl)-2-methoxyiminoacetamido)cephalosporanate; sodium (6R,7R)-3-(acetoxymethyl)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate; CTX; Cefotaxime; (+)-Cefotaxime sodium salt

> <IUPAC_NAME>
sodium 3-(acetoxymethyl)-7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3,4-didehydrocepham-4-carboxylate

> <FORMULA>
C16H16N5NaO7S2; C16H16N5O7S2.Na

> <MASS>
477.44700

> <MONOISOTOPIC_MASS>
477.03888

> <CHARGE>
0

> <SMILES>
[Na+].[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C([O-])=O

> <INCHI>
InChI=1S/C16H17N5O7S2.Na/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8;/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26);/q;+1/p-1/b20-9-;/t10-,14-;/m1./s1

> <INCHIKEY>
AZZMGZXNTDTSME-JUZDKLSSSA-M

> <BEILSTEIN_REGISTRY_NUMBER>
8181277

> <CAS_REGISTRY_NUMBER>
64485-93-4

> <GMELIN_REGISTRY_NUMBER>
1804247

> <CHEMIDPLUS>
64485-93-4

> <DRUGBANK_ACCESSION>
DB00493

> <KEGG_COMPOUND_ACCESSION>
C08113

> <KEGG_DRUG_ACCESSION>
D00919

> <PUBMED_CITATION>
24741808

$$$$