Marvin  02221013182D          

 28 30  0  0  0  0            999 V2000
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   -4.2561   -0.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0012    0.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1762    0.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9212   -0.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2068   -0.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4923   -0.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7778   -0.9265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191   -1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191   -0.7129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8441   -1.5379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441   -0.7129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5585   -1.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585   -0.3004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730   -0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730   -1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875   -1.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019   -1.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4164   -1.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1309   -1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585   -2.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4923    0.3110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643   -2.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441   -3.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730   -3.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4164   -2.7754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441    0.1121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191    0.1121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  2  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  1  0  0  0  0
 19 20  1  0  0  0  0
 13 21  1  0  0  0  0
  7 22  2  0  0  0  0
 10  8  1  1  0  0  0
  9 23  2  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 19 26  2  0  0  0  0
 12 27  1  6  0  0  0
 10 28  1  6  0  0  0
M  END
> <ID>
CHEBI:124991

> <NAME>
cefalotin

> <DEFINITION>
A semisynthetic, first-generation cephalosporin antibiotic with acetoxymethyl and (2-thienylacetyl)nitrilo moieties at positions 3 and 7, respectively, of the core structure. Administered parenterally during surgery and to treat a wide spectrum of blood infections.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:41547; CHEBI:50895

> <SYNONYM>
CET; Cephalotin; CEPHALOTHIN; Cephalothin; Cefalotin; Cefalothin; 7-(Thiophene-2-acetamido)cephalosporin; 7-(2-Thienylacetamido)cephalosporanic acid; 7-(2'-thienylacetamido)cephalosporanic acid; 3-Acetoxymethyl-7-(2-thienylacetamido)-3-cephem-4-carboxylic acid

> <IUPAC_NAME>
7beta-(thiophen-2-ylacetamido)-3-acetoxymethyl-3,4-didehydrocepham-4-carboxylic acid; (6R,7R)-3-(acetoxymethyl)-8-oxo-7-(thiophen-2-ylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <INN>
cefalotinum; cefalotine; cefalotina; cefalotin

> <FORMULA>
C16H16N2O6S2

> <MASS>
396.43800

> <MONOISOTOPIC_MASS>
396.04498

> <CHARGE>
0

> <SMILES>
[H][C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(O)=O)=C(COC(C)=O)CS[C@]12[H]

> <INCHI>
InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1

> <INCHIKEY>
XIURVHNZVLADCM-IUODEOHRSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
945586

> <CAS_REGISTRY_NUMBER>
153-61-7

> <REAXYS_REGISTRY_NUMBER>
945586

> <CHEMIDPLUS>
153-61-7

> <DRUGBANK_ACCESSION>
DB00456

> <KEGG_COMPOUND_ACCESSION>
C07761

> <KEGG_DRUG_ACCESSION>
D07635

> <LINCS_ACCESSION>
LSM-15184

> <PDBECHEM_ACCESSION>
CLS

> <WIKIPEDIA_ACCESSION>
Cephalothin

> <PUBMED_CITATION>
1384868; 13963283; 1701026; 2083978; 23472927; 23680238; 29017833; 6176550; 10930630; 12569987; 12833570

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