Marvin  01261110092D          

 37 40  0  0  1  0            999 V2000
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   15.3451  -11.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0463  -11.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0463  -10.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3451  -10.3129    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7777  -10.7254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7777  -11.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0765  -10.3129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3752  -10.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3752  -11.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0765  -11.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6740  -10.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7476  -11.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9315  -10.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6027   -9.9004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2715  -10.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6115  -10.7254    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8590  -11.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6740   -9.4467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3451  -12.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0463  -13.2004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6027  -13.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4488  -11.5504    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3641  -12.2103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1501  -12.7879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8513  -13.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5938  -12.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5938  -11.9629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8513  -11.5504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2950  -13.2004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8513  -10.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3854   -9.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3854   -8.2030    0.0000 C   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  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
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 31 32  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  2  0  0  0  0
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 32 35  1  0  0  0  0
 21 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <ID>
CHEBI:29007

> <NAME>
ceftriaxone

> <DEFINITION>
A third-generation cephalosporin compound having 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetylamino and [(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl side-groups.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:446214; CHEBI:3513; CHEBI:23059

> <SYNONYM>
rocephin; (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <IUPAC_NAME>
7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylic acid

> <INN>
ceftriaxonum; ceftriaxone; ceftriaxona

> <FORMULA>
C18H18N8O7S3

> <MASS>
554.58000

> <MONOISOTOPIC_MASS>
554.04606

> <CHARGE>
0

> <SMILES>
[H][C@]12SCC(CSc3nc(=O)c(=O)[nH]n3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O

> <INCHI>
InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1

> <INCHIKEY>
VAAUVRVFOQPIGI-SPQHTLEESA-N

> <BEILSTEIN_REGISTRY_NUMBER>
6495519

> <CAS_REGISTRY_NUMBER>
73384-59-5

> <REAXYS_REGISTRY_NUMBER>
6495519

> <CHEMIDPLUS>
73384-59-5

> <DRUGBANK_ACCESSION>
DB01212

> <KEGG_COMPOUND_ACCESSION>
C06683

> <KEGG_DRUG_ACCESSION>
D07659

> <METACYC_ACCESSION>
CPD-12294

> <WIKIPEDIA_ACCESSION>
Ceftriaxone

> <PUBMED_CITATION>
11067716; 11285492; 11431418; 11432680; 11529382; 11605716; 11642230; 11760218; 11815759; 11856984; 11875753; 11985490; 12146884; 12426628; 12569987; 12711894; 12797390; 12830336; 12833570; 12868545; 1384868; 15091234; 15106316; 15225244; 15499067; 15828439; 15846537; 15880392; 15886468; 16082406; 16118675; 16161754; 16185184; 16602117; 16734965; 17129840; 17173674; 17216959; 17226043; 17347554; 17367972; 17592517; 18246742; 18473104; 18484523; 18611641; 18676229; 18773080; 18977704; 19008722; 19367098; 19423473; 19496200; 19625514; 19649758; 21425867; 29017833; 16640341

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