Marvin  05150917592D          

 36 39  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  0  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  1  0  0  0  0  0  0  0  0  0
    9.3030  -19.1441    0.0000 C   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
   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
    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
    7.8741  -19.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5885  -20.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3030  -19.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0175  -17.9066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1116  -18.7625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.8260  -18.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6991  -18.0480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5241  -19.4770    0.0000 O   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  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
 14 17  2  0  0  0  0
  2 18  1  6  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 31 16  2  0  0  0  0
 27 16  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 15 32  1  1  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  2  0  0  0  0
M  END
> <ID>
CHEBI:3491

> <NAME>
cefonicid

> <DEFINITION>
A cephalosporin bearing {[1-(sulfomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl and (R)-2-hydroxy-2-phenylacetamido groups at positions 3 and 7, respectively, of the cephem skeleton.

> <STAR>
3

> <SYNONYM>
Cefonicid; (6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-8-oxo-3-({[1-(sulfomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <IUPAC_NAME>
6beta-[(2R)-2-hydroxy-2-phenylacetamido]-3-({[1-(sulfomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)ceph-3-em-4-carboxylic acid

> <INN>
cefonicidum; cefonicido; cefonicid

> <FORMULA>
C18H18N6O8S3

> <MASS>
542.56600

> <MONOISOTOPIC_MASS>
542.03483

> <CHARGE>
0

> <SMILES>
[H][C@]12SCC(CSc3nnnn3CS(O)(=O)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1)C(O)=O

> <INCHI>
InChI=1S/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/t11-,13-,16-/m1/s1

> <INCHIKEY>
DYAIAHUQIPBDIP-AXAPSJFSSA-N

> <CAS_REGISTRY_NUMBER>
61270-58-4

> <REAXYS_REGISTRY_NUMBER>
8175049

> <CHEMIDPLUS>
61270-58-4

> <DRUGBANK_ACCESSION>
DB01328

> <KEGG_COMPOUND_ACCESSION>
C06882

> <KEGG_DRUG_ACCESSION>
D07644

> <WIKIPEDIA_ACCESSION>
Cefonicid

> <PUBMED_CITATION>
12041774; 21425867; 29017833

$$$$