Marvin  11190916032D          

 27 28  0  0  1  0            999 V2000
   14.2928   -5.1741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2928   -5.9991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0073   -6.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7218   -5.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7218   -5.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0073   -4.7616    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4677   -5.1741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4677   -5.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7533   -4.7616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0387   -5.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0387   -5.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7533   -6.4115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3242   -4.7616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4473   -6.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0073   -7.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2829   -7.6548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7118   -7.6434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5982   -5.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -4.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1710   -5.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1710   -6.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -6.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5982   -6.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3242   -3.9339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2928   -4.3482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4642   -6.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2390   -7.9665    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  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
  3 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 13 24  1  1  0  0  0
  1 25  1  6  0  0  0
 21 26  1  0  0  0  0
M  END
> <ID>
CHEBI:53667

> <NAME>
cefadroxil monohydrate

> <DEFINITION>
The hydrate that is the monohydrate of the cephalosporin cefadroxil.

> <STAR>
3

> <SYNONYM>
Cefadroxil 1-wasser; Cefadroxil; (6R,7R)-7-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid--water (1/1)

> <IUPAC_NAME>
7beta-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3,4-didehydrocepham-4-carboxylic acid--water (1/1)

> <INN>
cefadroxil

> <FORMULA>
C16H19N3O6S

> <MASS>
381.40400

> <MONOISOTOPIC_MASS>
381.09946

> <CHARGE>
0

> <SMILES>
O.[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O

> <INCHI>
InChI=1S/C16H17N3O5S.H2O/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8;/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24);1H2/t10-,11-,15-;/m1./s1

> <INCHIKEY>
NBFNMSULHIODTC-CYJZLJNKSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
5694571

> <CAS_REGISTRY_NUMBER>
66592-87-8

> <REAXYS_REGISTRY_NUMBER>
5694571

> <CHEMIDPLUS>
66592-87-8

> <DRUGBANK_ACCESSION>
DB01140

> <KEGG_DRUG_ACCESSION>
D02353

> <PUBMED_CITATION>
7227625

$$$$