CDK     1030232203

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.4290    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6919   -0.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -0.0770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0862   -1.2330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7476   -1.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270   -0.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057   -0.6900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0086    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4774   -1.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127   -0.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156    0.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647   -1.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676    0.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0705    1.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717   -0.9601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4098   -1.9162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 11  9  1  0  0  0  0 
 12  9  1  0  0  0  0 
 10 13  2  0  0  0  0 
 10 14  1  0  0  0  0 
 15 11  1  0  0  0  0 
 11 16  1  1  0  0  0 
 12 17  1  1  0  0  0 
 12 18  1  0  0  0  0 
 15 19  1  0  0  0  0 
 16 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 19 22  2  0  0  0  0 
 20 23  1  0  0  0  0 
 21 24  2  0  0  0  0 
 21 25  1  0  0  0  0 
 15 18  1  1  0  0  0 
 20 22  1  0  0  0  0 
M  END
> <ID>
CHEBI:227005

> <NAME>
Altemicidin

> <STAR>
2

> <IUPAC_NAME>
(4aR,6S,7R,7aS)-4-carbamoyl-6-hydroxy-2-methyl-7-[(2-sulamoylacetyl)amino]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyridine-7-carboxylic acid

> <FORMULA>
C13H20N4O7S

> <MASS>
376.380

> <MONOISOTOPIC_MASS>
376.10527

> <CHARGE>
0

> <SMILES>
S(=O)(=O)(N)CC(=O)N[C@]1(C(=O)O)[C@H]2[C@H](C(C(=O)N)=CN(C2)C)C[C@@H]1O

> <INCHI>
InChI=1S/C13H20N4O7S/c1-17-3-7(11(14)20)6-2-9(18)13(12(21)22,8(6)4-17)16-10(19)5-25(15,23)24/h3,6,8-9,18H,2,4-5H2,1H3,(H2,14,20)(H,16,19)(H,21,22)(H2,15,23,24)/t6-,8+,9-,13+/m0/s1

> <INCHIKEY>
VZRFZUPFQKSXPV-VPFIQFBESA-N

$$$$