Marvin  02051014302D          

 30 31  0  0  0  0            999 V2000
    7.9768   -9.8710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8018   -9.8710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8018  -10.6960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9768  -10.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3852  -11.2794    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9685  -11.8627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9818  -10.6508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7689  -11.9079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3934  -11.2794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2623   -9.4585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5479   -9.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5479  -10.6960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8334   -9.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8334   -8.6335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3343  -10.9509    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1189  -10.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1189   -9.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3343   -9.6161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494  -10.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5479   -8.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5479   -7.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2623   -6.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2623   -6.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9768   -7.3960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0244  -10.2835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5163   -9.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5163   -8.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2308   -8.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9452   -8.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2308   -7.3960    0.0000 N   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
  1  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  2  0  0  0  0
  4  9  2  0  0  0  0
  1 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 17  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 19 25  1  0  0  0  0
  2 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <ID>
CHEBI:55486

> <NAME>
carumonam

> <DEFINITION>
An N-sulfonated monobactam antibiotic.

> <STAR>
3

> <IUPAC_NAME>
({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-({(2S,3S)-2-[(carbamoyloxy)methyl]-4-oxo-1-sulfoazetidin-3-yl}amino)-2-oxoethylidene]amino}oxy)acetic acid

> <INN>
carumonamum; carumonam

> <FORMULA>
C12H14N6O10S2

> <MASS>
466.40400

> <MONOISOTOPIC_MASS>
466.02128

> <CHARGE>
0

> <SMILES>
NC(=O)OC[C@@H]1[C@H](NC(=O)C(=N/OCC(O)=O)\c2csc(N)n2)C(=O)N1S(O)(=O)=O

> <INCHI>
InChI=1S/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26)/b17-7-/t5-,8+/m1/s1

> <INCHIKEY>
UIMOJFJSJSIGLV-JNHMLNOCSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
5786139

> <CAS_REGISTRY_NUMBER>
87638-04-8

> <REAXYS_REGISTRY_NUMBER>
5786139

> <CHEMIDPLUS>
87638-04-8

> <KEGG_DRUG_ACCESSION>
D01560

> <PUBMED_CITATION>
1384868; 3056245; 3087280; 3377459; 3490467; 3595259; 3729358; 3874598; 3935396; 4083866

$$$$